Data quality metrics extracted from 5phj.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 5PHJ 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
DIAMOND BEAMLINE I03
Synchrotron site
_diffrn_source.pdbx_synchrotron_site
Diamond
Beamline
_diffrn_source.pdbx_synchrotron_beamline
I03
Temperature [K]
_diffrn.ambient_temp
100
Detector technology
_diffrn_detector.detector
PIXEL
Collection date
_diffrn_detector.pdbx_collection_date
2012-12-15
Detector
_diffrn_detector.type
DECTRIS PILATUS 6M
Wavelength(s) [Å]
_diffrn_source.pdbx_wavelength_list
0.97630
Software
Data reduction
_software.classification
XDS
Data scaling
_software.classification
Aimless (0.1.27; 11/07/12; Phil Evans)
Phasing
_software.classification
REFMAC
Refinement
_software.classification
PHENIX (1.9_1682; Paul D. Adams; PDAdams@lbl.gov)
General information
Spacegroup name
_symmetry.space_group_name_H-M
P 43 21 2
Unit cell parameters
_cell.length_{a,b,c} _cell.angle_{alpha,beta,gamma}
71.730 71.730 150.648 90.0 90.0 90.0
Wavelength
_diffrn_radiation_wavelength.wavelength
0.97630 Å

Data quality metricsOverallInnerShellOuterShell
Low resolution limit [Å] 
_reflns.d_resolution_low _reflns_shell.d_res_low
 29.510 29.510 1.170
High resolution limit [Å] 
_reflns.d_resolution_high _reflns_shell.d_res_high
 1.150 6.300 1.150
Rmerge 
_reflns.pdbx_Rmerge_I_obs _reflns_shell.Rmerge_I_obs
 0.126 0.116 0.441
Rmeas 
_reflns.pdbx_Rrim_I_all _reflns_shell.pdbx_Rrim_I_all
 0.132 0.121 0.588
Rpim 
_reflns.pdbx_Rpim_I_all _reflns_shell.pdbx_Rpim_I_all
 0.037 0.034 0.383
Total number of observations 
_reflns.pdbx_number_measured_all _reflns_shell.number_measured_all
 1294970 12555 3404
Total number unique 
_reflns.number_obs _reflns_shell.number_unique_all
 127312 1012 1850
<I/σ(I)> 
_reflns.pdbx_netI_over_sigmaI _reflns_shell.pdbx_netI_over_sigmaI_obs
 11.70 23.60 1.50
Completeness [%] 
_reflns.percent_possible_obs _reflns_shell.percent_possible_all
 91.0 99.1 27.4
Multiplicity 
_reflns.pdbx_redundancy _reflns_shell.pdbx_redundancy
 10.2 12.4 1.8
CC(1/2) 
_reflns.pdbx_CC_half _reflns_shell.pdbx_CC_half
 0.995 0.989 0.675

Refinement
PDB entry ID
_entry.id
5PHJ
Deposition date
_pdbx_database_status.recvd_initial_deposition_date
2017-02-07
Resolution
_refine.ls_d_res_low _refine.ls_d_res_high
29.5 - 1.150 Å
Rwork/Rfree
_refine.ls_R_factor_R_work _refine.ls_R_factor_R_free
0.1386 / 0.1676
Structure solution method
_refine.pdbx_method_to_determine_struct
FOURIER SYNTHESIS
Starting model
_refine.pdbx_starting_model
4D6R