Data quality metrics extracted from 1j22.cif.gz by aB_cif2table1 from BUSTER (Global Phasing Ltd.). See also the PDBx/mmCIF dictionary and a MXLIMS-compatible JSON representation.

Experimental information for 1J22 at RCSB, PDBe, PDBj

Experiment
Method
_exptl.method
X-RAY DIFFRACTION
Experimental protocol
_diffrn_radiation.pdbx_diffrn_protocol
MAD
Source type
_diffrn_source.source
SYNCHROTRON
Source details
_diffrn_source.type
SPRING-8 BEAMLINE BL38B1
Synchrotron site
_diffrn_source.pdbx_synchrotron_site
SPring-8
Beamline
_diffrn_source.pdbx_synchrotron_beamline
BL38B1
Temperature [K]
_diffrn.ambient_temp
100
Detector technology
_diffrn_detector.detector
CCD
Collection date
_diffrn_detector.pdbx_collection_date
2001-11-01
Detector
_diffrn_detector.type
ADSC QUANTUM 4
Wavelength(s) [Å]
_diffrn_source.pdbx_wavelength_list
1.00, 0.97, 0.9791, 0.9794
Software
Data reduction #1
_software.classification
MOSFLM
Data reduction #2
_software.classification
TRUNCATE
Data scaling
_software.classification
CCP4 (TRUNCATE)
Phasing
_software.classification
CNS
Refinement
_software.classification
CNS
General information
Spacegroup name
_symmetry.space_group_name_H-M
P 31 2 1
Unit cell parameters
_cell.length_{a,b,c} _cell.angle_{alpha,beta,gamma}
69.795 69.795 58.509 90.0 90.0 120.0
Wavelength
_diffrn_radiation_wavelength.wavelength
1.000000.970000.979100.97940 Å

Data quality metricsOverallOuterShell
Low resolution limit [Å] 
_reflns.d_resolution_low _reflns_shell.d_res_low
 50.000 1.860
High resolution limit [Å] 
_reflns.d_resolution_high _reflns_shell.d_res_high
 1.800 1.800
Rmerge 
_reflns.pdbx_Rmerge_I_obs _reflns_shell.Rmerge_I_obs
 0.052 0.118
  Rmeas - -
  Rpim - -
  Total number of observations - -
Total number unique 
_reflns.number_obs
 15484 -
<I/σ(I)> 
_reflns.pdbx_netI_over_sigmaI
 17.30 -
Completeness [%] 
_reflns.percent_possible_obs _reflns_shell.percent_possible_all
 97.7 100.0
  Multiplicity - -
  CC(1/2) - -

Refinement
PDB entry ID
_entry.id
1J22
Deposition date
_pdbx_database_status.recvd_initial_deposition_date
2002-12-25
Resolution
_refine.ls_d_res_low _refine.ls_d_res_high
50.0 - 1.800 Å
Rwork/Rfree
_refine.ls_R_factor_R_work _refine.ls_R_factor_R_free
0.2230 / 0.2380
Structure solution method
_refine.pdbx_method_to_determine_struct
MAD