Data quality metrics extracted from 6b4s.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 6B4S at RCSB, PDBe, PDBj

Experiment
Method
_exptl.method
X-RAY DIFFRACTION
Experimental protocol
_diffrn_radiation.pdbx_diffrn_protocol
SINGLE WAVELENGTH
Source type
_diffrn_source.source
SYNCHROTRON
Source details
_diffrn_source.type
APS BEAMLINE 22-BM
Synchrotron site
_diffrn_source.pdbx_synchrotron_site
APS
Beamline
_diffrn_source.pdbx_synchrotron_beamline
22-BM
Temperature [K]
_diffrn.ambient_temp
110
Detector technology
_diffrn_detector.detector
CCD
Collection date
_diffrn_detector.pdbx_collection_date
1996-10-25
Detector
_diffrn_detector.type
MARMOSAIC 225 mm CCD
Wavelength(s) [Å]
_diffrn_source.pdbx_wavelength_list
1.00
Software
Data reduction
_software.classification
HKL-2000
Data scaling
_software.classification
HKL-2000
Phasing
_software.classification
PHASER
Refinement
_software.classification
PHENIX (1.12_2829)
General information
Spacegroup name
_symmetry.space_group_name_H-M
H 3
Unit cell parameters
_cell.length_{a,b,c} _cell.angle_{alpha,beta,gamma}
92.428 92.428 213.189 90.0 90.0 120.0
Wavelength
_diffrn_radiation_wavelength.wavelength
1.000001.00000 Å

Data quality metricsOverallInnerShellOuterShell
Low resolution limit [Å] 
_reflns.d_resolution_low _reflns_shell.d_res_low
 50.000 50.000 2.070
High resolution limit [Å] 
_reflns.d_resolution_high _reflns_shell.d_res_high
 2.030 5.510 2.030
Rmerge 
_reflns.pdbx_Rmerge_I_obs _reflns_shell.Rmerge_I_obs
 0.148 0.109 0.926
Rmeas 
_reflns.pdbx_Rrim_I_all _reflns_shell.pdbx_Rrim_I_all
 0.168 0.124 1.050
Rpim 
_reflns.pdbx_Rpim_I_all _reflns_shell.pdbx_Rpim_I_all
 0.077 0.058 0.491
Total number of observations 
_reflns.pdbx_number_measured_all
 204337 - -
Total number unique 
_reflns.number_obs _reflns_shell.number_unique_obs
 43199 1911 2231
<I/σ(I)> 
_reflns.pdbx_netI_over_sigmaI
 16.60 - -
Completeness [%] 
_reflns.percent_possible_obs _reflns_shell.percent_possible_all
 99.2 87.6 100.0
Multiplicity 
_reflns.pdbx_redundancy _reflns_shell.pdbx_redundancy
 4.7 4.4 4.6
CC(1/2) 
_reflns_shell.pdbx_CC_half
 - 0.969 0.536

Refinement
PDB entry ID
_entry.id
6B4S
Deposition date
_pdbx_database_status.recvd_initial_deposition_date
2017-09-27
Resolution
_refine.ls_d_res_low _refine.ls_d_res_high
46.2 - 2.035 Å
Rwork/Rfree
_refine.ls_R_factor_R_work _refine.ls_R_factor_R_free
0.2502 / 0.2696