Category diffrn_refln

Category Description

              Data items in the DIFFRN_REFLN category record details about
               the intensities measured in the diffraction data set 
               identified by _diffrn_refln.diffrn_id.

               The DIFFRN_REFLN data items refer to individual intensity
               measurements, and must be included in looped lists.

               The DIFFRN_REFLNS data items specify the parameters that apply
               to all intensity  measurements in the particular diffraction
               data set identified by _diffrn_reflns.diffrn_id.




Category Examples




Example 1:

    Example 1 - based on CAD-4 diffractometer data obtained for
                Yb(S-C5H4N)2 (THF)4  for data set 'set1' reflection 1102




    _diffrn_refln.diffrn_id            set1
    _diffrn_refln.id                   1102           
    _diffrn_refln.wavelength_id        Cu1fixed
    _diffrn_refln.angle_chi            32.21
    _diffrn_refln.angle_kappa          20.12
    _diffrn_refln.angle_omega          11.54
    _diffrn_refln.angle_phi            176.02
    _diffrn_refln.angle_psi            0.00
    _diffrn_refln.angle_theta          23.08
    _diffrn_refln.attenuator_code      'Ni.005'
    _diffrn_refln.counts_bg_1          22          
    _diffrn_refln.counts_bg_2          25
    _diffrn_refln.counts_net           3450
    _diffrn_refln.counts_peak          321
    _diffrn_refln.counts_total         3499
    _diffrn_refln.detect_slit_horiz    0.04
    _diffrn_refln.detect_slit_vert     0.02
    _diffrn_refln.elapsed_time         1.00     
    _diffrn_refln.index_h              4
    _diffrn_refln.index_k              0
    _diffrn_refln.index_l              2
    _diffrn_refln.intensity_net        202.56
    _diffrn_refln.intensity_sigma      2.18
    _diffrn_refln.scale_group_code     A24
    _diffrn_refln.scan_mode            om             
    _diffrn_refln.scan_mode_backgd     mo             
    _diffrn_refln.scan_rate            1.2            
    _diffrn_refln.scan_time_backgd     900.00      
    _diffrn_refln.scan_width           1.0
    _diffrn_refln.sint_over_lambda     0.25426 
    _diffrn_refln.standard_code        1      
    _diffrn_refln.wavelength           1.54184




Key Category Items

• _diffrn_refln.diffrn_id
• _diffrn_refln.id



Items in Category diffrn_refln

Item Name	Mandatory Code
_diffrn_refln.diffrn_id	yes
_diffrn_refln.wavelength_id	yes
_diffrn_refln.angle_chi	no
_diffrn_refln.angle_kappa	no
_diffrn_refln.angle_omega	no
_diffrn_refln.angle_phi	no
_diffrn_refln.angle_psi	no
_diffrn_refln.angle_theta	no
_diffrn_refln.attenuator_code	no
_diffrn_refln.counts_bg_1	no
_diffrn_refln.counts_bg_2	no
_diffrn_refln.counts_net	no
_diffrn_refln.counts_peak	no
_diffrn_refln.counts_total	no
_diffrn_refln.detect_slit_horiz	no
_diffrn_refln.detect_slit_vert	no
_diffrn_refln.elapsed_time	no
_diffrn_refln.id	yes
_diffrn_refln.index_h	yes
_diffrn_refln.index_k	yes
_diffrn_refln.index_l	yes
_diffrn_refln.intensity_net	no
_diffrn_refln.intensity_sigma	no
_diffrn_refln.scale_group_code	yes
_diffrn_refln.scan_mode	no
_diffrn_refln.scan_mode_backgd	no
_diffrn_refln.scan_rate	no
_diffrn_refln.scan_time_backgd	no
_diffrn_refln.scan_width	no
_diffrn_refln.sint_over_lambda	no
_diffrn_refln.standard_code	yes
_diffrn_refln.wavelength	no


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Resource Collaboratory for Structural Bioinformatics
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New Brunswick, New Jersey
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