Data quality metrics extracted from mmCIF - (by aB_cif2table1 from BUSTER, Global Phasing Ltd.)

Data quality metrics extracted from 4pxe.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 4PXE at RCSB, PDBe, PDBj

Experiment
Method _exptl.method	X-RAY DIFFRACTION
Experimental protocol _diffrn_radiation.pdbx_diffrn_protocol	MAD
Source type _diffrn_source.source	SYNCHROTRON
Source details _diffrn_source.type	PHOTON FACTORY BEAMLINE AR-NW12A
Synchrotron site _diffrn_source.pdbx_synchrotron_site	Photon Factory
Beamline _diffrn_source.pdbx_synchrotron_beamline	AR-NW12A
Detector technology _diffrn_detector.detector	CCD
Collection date _diffrn_detector.pdbx_collection_date	2012-03-07
Detector _diffrn_detector.type	ADSC QUANTUM 210
Wavelength(s) [Å] _diffrn_source.pdbx_wavelength_list	0.97923, 0.97940, 0.96417
Software
Data reduction _software.classification	DENZO (Zbyszek Otwinowski; hkl@hkl-xray.com)
Data scaling _software.classification	SCALEPACK (Zbyszek Otwinowski; hkl@hkl-xray.com)
Refinement _software.classification	PHENIX (1.7.2_869; Paul D. Adams; PDAdams@lbl.gov)
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}	69.983 89.758 163.932 90.0 90.0 90.0
Wavelength _diffrn_radiation_wavelength.wavelength	1.10000 0.97923 0.97940 0.96417 Å

Data quality metrics	Overall	InnerShell	OuterShell
Low resolution limit [Å] _reflns.d_resolution_low _reflns_shell.d_res_low	50.000	50.000	1.500
High resolution limit [Å] _reflns.d_resolution_high _reflns_shell.d_res_high	1.449	3.120	1.449
Rmerge _reflns.pdbx_Rmerge_I_obs _reflns_shell.Rmerge_I_obs	0.114	0.077	0.868
Rmeas	-	-	-
Rpim	-	-	-
Total number of observations	-	-	-
Total number unique _reflns.number_obs _reflns_shell.number_unique_all	182920	18968	18097
<I/σ(I)> _reflns.pdbx_netI_over_sigmaI	5.20	-	-
Completeness [%] _reflns.percent_possible_obs _reflns_shell.percent_possible_all	100.0	99.8	100.0
Multiplicity _reflns.pdbx_redundancy _reflns_shell.pdbx_redundancy	8.7	8.9	8.7
CC(1/2)	-	-	-

Refinement
PDB entry ID _entry.id	4PXE
Deposition date _pdbx_database_status.recvd_initial_deposition_date	2014-03-23
Resolution _refine.ls_d_res_low _refine.ls_d_res_high	46.7 - 1.449 Å
Rwork/Rfree _refine.ls_R_factor_R_work _refine.ls_R_factor_R_free	0.1615 / 0.1759
Structure solution method _refine.pdbx_method_to_determine_struct	MAD