Data quality metrics extracted from 6b39.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 6B39 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 23-ID-B
Synchrotron site
_diffrn_source.pdbx_synchrotron_site
APS
Beamline
_diffrn_source.pdbx_synchrotron_beamline
23-ID-B
Temperature [K]
_diffrn.ambient_temp
100
Detector technology
_diffrn_detector.detector
PIXEL
Collection date
_diffrn_detector.pdbx_collection_date
2017-03-07
Detector
_diffrn_detector.type
DECTRIS EIGER X 16M
Wavelength(s) [Å]
_diffrn_source.pdbx_wavelength_list
0.979
Software
Data reduction
_software.classification
XDS
Data scaling #1
_software.classification
XSCALE
Data scaling #2
_software.classification
RESOLVE
Phasing
_software.classification
SOLVE
Refinement
_software.classification
PHENIX
General information
Spacegroup name
_symmetry.space_group_name_H-M
P 42 2 2
Unit cell parameters
_cell.length_{a,b,c} _cell.angle_{alpha,beta,gamma}
152.871 152.871 95.169 90.0 90.0 90.0
Wavelength
_diffrn_radiation_wavelength.wavelength
1.033000.97900 Å

Data quality metricsOverallInnerShellOuterShell
Low resolution limit [Å] 
_reflns.d_resolution_low _reflns_shell.d_res_low
 48.342 48.342 2.540
High resolution limit [Å] 
_reflns.d_resolution_high _reflns_shell.d_res_high
 2.390 7.110 2.390
Rmerge 
_reflns.pdbx_Rmerge_I_obs _reflns_shell.Rmerge_I_obs
 0.105 0.031 1.768
Rmeas 
_reflns.pdbx_Rrim_I_all _reflns_shell.pdbx_Rrim_I_all
 0.113 0.033 1.902
  Rpim - - -
Total number of observations 
_reflns.pdbx_number_measured_all _reflns_shell.number_measured_obs
 305308 12161 49976
Total number unique 
_reflns.number_obs _reflns_shell.number_unique_obs
 42220 1690 6846
<I/σ(I)> 
_reflns.pdbx_netI_over_sigmaI _reflns_shell.meanI_over_sigI_obs
 11.78 49.68 0.80
Completeness [%] 
_reflns.percent_possible_obs _reflns_shell.percent_possible_all
 93.7 88.2 95.9
Multiplicity 
_reflns.pdbx_redundancy _reflns_shell.pdbx_redundancy
 7.2 7.2 7.3
CC(1/2) 
_reflns.pdbx_CC_half _reflns_shell.pdbx_CC_half
 0.998 0.999 0.349

Refinement
PDB entry ID
_entry.id
6B39
Deposition date
_pdbx_database_status.recvd_initial_deposition_date
2017-09-21
Resolution
_refine.ls_d_res_low _refine.ls_d_res_high
48.3 - 2.392 Å
Rwork/Rfree
_refine.ls_R_factor_R_work _refine.ls_R_factor_R_free
0.1875 / 0.2350
Structure solution method
_refine.pdbx_method_to_determine_struct
SAD