Data quality metrics extracted from 1j5s.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 1J5S 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
SSRL BEAMLINE BL9-2
Synchrotron site
_diffrn_source.pdbx_synchrotron_site
SSRL
Beamline
_diffrn_source.pdbx_synchrotron_beamline
BL9-2
Temperature [K]
_diffrn.ambient_temp
100.0
Detector technology
_diffrn_detector.detector
CCD
Collection date
_diffrn_detector.pdbx_collection_date
2002-05-19
Detector
_diffrn_detector.type
ADSC QUANTUM 315
Wavelength(s) [Å]
_diffrn_source.pdbx_wavelength_list
0.9184, 0.9794, 0.9792
Software
Data reduction #1
_software.classification
MOSFLM
Data reduction #2
_software.classification
CCP4
Data scaling #1
_software.classification
SCALA
Data scaling #2
_software.classification
CCP4 (SCALA)
Phasing #1
_software.classification
SOLVE
Phasing #2
_software.classification
CCP4
Phasing #3
_software.classification
RESOLVE
Model building #1
_software.classification
CCP4
Model building #2
_software.classification
RESOLVE
Refinement
_software.classification
REFMAC (5.0)
General information
Spacegroup name
_symmetry.space_group_name_H-M
P 1
Unit cell parameters
_cell.length_{a,b,c} _cell.angle_{alpha,beta,gamma}
77.413 79.962 89.430 115.73 97.57 110.44
Wavelength
_diffrn_radiation_wavelength.wavelength
0.918400.979400.97920 Å

Data quality metricsOverallOuterShell
Low resolution limit [Å] 
_reflns.d_resolution_low _reflns_shell.d_res_low
 76.700 2.950
High resolution limit [Å] 
_reflns.d_resolution_high _reflns_shell.d_res_high
 2.850 2.850
Rmerge 
_reflns.pdbx_Rsym_value _reflns_shell.pdbx_Rsym_value
 0.075 0.232
  Rmeas - -
  Rpim - -
  Total number of observations - -
Total number unique 
_reflns.number_obs
 38502 -
<I/σ(I)> 
_reflns.pdbx_netI_over_sigmaI _reflns_shell.meanI_over_sigI_obs
 5.20 2.20
Completeness [%] 
_reflns.percent_possible_obs _reflns_shell.percent_possible_all
 96.4 96.1
Multiplicity 
_reflns.pdbx_redundancy _reflns_shell.pdbx_redundancy
 4.1 3.8
  CC(1/2) - -

Refinement
PDB entry ID
_entry.id
1J5S
Deposition date
_pdbx_database_status.recvd_initial_deposition_date
2002-07-02
Resolution
_refine.ls_d_res_low _refine.ls_d_res_high
25.0 - 2.850 Å
Rwork/Rfree
_refine.ls_R_factor_R_work _refine.ls_R_factor_R_free
0.2340 / 0.2740
Structure solution method
_refine.pdbx_method_to_determine_struct
MAD