Data quality metrics extracted from 6e40.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 6E40 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 24-ID-C
Synchrotron site
_diffrn_source.pdbx_synchrotron_site
APS
Beamline
_diffrn_source.pdbx_synchrotron_beamline
24-ID-C
Temperature [K]
_diffrn.ambient_temp
100
Detector technology
_diffrn_detector.detector
PIXEL
Collection date
_diffrn_detector.pdbx_collection_date
2018-04-20
Detector
_diffrn_detector.type
DECTRIS PILATUS 6M-F
Wavelength(s) [Å]
_diffrn_source.pdbx_wavelength_list
0.9792
Software
Data reduction
_software.classification
XDS
Data scaling
_software.classification
XSCALE
Phasing
_software.classification
PHENIX
Refinement
_software.classification
PHENIX (1.12_2829)
General information
Spacegroup name
_symmetry.space_group_name_H-M
P 21 21 2
Unit cell parameters
_cell.length_{a,b,c} _cell.angle_{alpha,beta,gamma}
80.367 200.144 114.741 90.0 90.0 90.0
Wavelength
_diffrn_radiation_wavelength.wavelength
0.97920 Å

Data quality metricsOverallInnerShellOuterShell
Low resolution limit [Å] 
_reflns.d_resolution_low _reflns_shell.d_res_low
 46.857 46.857 2.450
High resolution limit [Å] 
_reflns.d_resolution_high _reflns_shell.d_res_high
 2.306 6.860 2.310
Rmerge 
_reflns.pdbx_Rmerge_I_obs _reflns_shell.Rmerge_I_obs
 0.063 0.027 0.732
Rmeas 
_reflns.pdbx_Rrim_I_all _reflns_shell.pdbx_Rrim_I_all
 0.074 0.031 0.846
  Rpim - - -
  Total number of observations - - -
Total number unique 
_reflns.number_obs _reflns_shell.number_unique_obs
 81202 3245 12908
<I/σ(I)> 
_reflns.pdbx_netI_over_sigmaI _reflns_shell.meanI_over_sigI_obs
 11.96 35.62 1.72
Completeness [%] 
_reflns.percent_possible_obs _reflns_shell.percent_possible_all
 98.8 95.4 98.4
Multiplicity 
_reflns.pdbx_redundancy _reflns_shell.pdbx_redundancy
 3.8 3.5 3.9
CC(1/2) 
_reflns.pdbx_CC_half _reflns_shell.pdbx_CC_half
 0.999 0.999 0.805

Refinement
PDB entry ID
_entry.id
6E40
Deposition date
_pdbx_database_status.recvd_initial_deposition_date
2018-07-16
Resolution
_refine.ls_d_res_low _refine.ls_d_res_high
46.9 - 2.306 Å
Rwork/Rfree
_refine.ls_R_factor_R_work _refine.ls_R_factor_R_free
0.2077 / 0.2537