Data quality metrics extracted from 4x71.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 4X71 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
ESRF BEAMLINE BM14
Synchrotron site
_diffrn_source.pdbx_synchrotron_site
ESRF
Beamline
_diffrn_source.pdbx_synchrotron_beamline
BM14
Temperature [K]
_diffrn.ambient_temp
100
Detector technology
_diffrn_detector.detector
CCD
Collection date
_diffrn_detector.pdbx_collection_date
2013-07-13
Detector
_diffrn_detector.type
MARMOSAIC 225 mm CCD
Wavelength(s) [Å]
_diffrn_source.pdbx_wavelength_list
0.7
Software
Data scaling
_software.classification
SCALA (3.3.20)
Phasing
_software.classification
PHASER (2.3.0)
Refinement
_software.classification
PHENIX
General information
Spacegroup name
_symmetry.space_group_name_H-M
P 21 21 21
Unit cell parameters
_cell.length_{a,b,c} _cell.angle_{alpha,beta,gamma}
49.41 70.65 114.47 90.0 90.0 90.0
Wavelength
_diffrn_radiation_wavelength.wavelength
0.70000 Å

Data quality metricsOverallInnerShellOuterShell
Low resolution limit [Å] 
_reflns.d_resolution_low _reflns_shell.d_res_low
 60.121 37.401 2.110
High resolution limit [Å] 
_reflns.d_resolution_high _reflns_shell.d_res_high
 2.000 6.320 2.000
Rmerge 
_reflns.pdbx_Rsym_value _reflns_shell.Rmerge_I_obs
 0.086 0.092 0.176
Rmeas 
_reflns.pdbx_Rrim_I_all
 0.093 - -
Rpim 
_reflns.pdbx_Rpim_I_all _reflns_shell.pdbx_Rpim_I_all
 0.028 0.031 0.058
Total number of observations 
_reflns.pdbx_number_measured_all _reflns_shell.number_measured_all
 299754 9692 42963
Total number unique 
_reflns.number_obs _reflns_shell.number_unique_all
 27872 996 3997
<I/σ(I)> 
_reflns.pdbx_netI_over_sigmaI _reflns_shell.meanI_over_sigI_obs
 20.60 5.60 4.10
Completeness [%] 
_reflns.percent_possible_obs _reflns_shell.percent_possible_all
 100.0 99.3 100.0
Multiplicity 
_reflns.pdbx_redundancy _reflns_shell.pdbx_redundancy
 10.8 9.7 10.7
  CC(1/2) - - -

Refinement
PDB entry ID
_entry.id
4X71
Deposition date
_pdbx_database_status.recvd_initial_deposition_date
2014-12-09
Resolution
_refine.ls_d_res_low _refine.ls_d_res_high
37.4 - 2.000 Å
Rwork/Rfree
_refine.ls_R_factor_R_work _refine.ls_R_factor_R_free
0.1910 / 0.2046
Structure solution method
_refine.pdbx_method_to_determine_struct
MOLECULAR REPLACEMENT
Starting model (for MR)
_refine.pdbx_starting_model
WARNING: no starting model (for MR) given