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

Data quality metrics extracted from 4qma.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 4QMA 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	SSRL BEAMLINE BL9-2
Synchrotron site _diffrn_source.pdbx_synchrotron_site	SSRL
Beamline _diffrn_source.pdbx_synchrotron_beamline	BL9-2
Temperature [K] _diffrn.ambient_temp	100
Detector technology _diffrn_detector.detector	CCD
Collection date _diffrn_detector.pdbx_collection_date	2006-03-13
Detector _diffrn_detector.type	MARMOSAIC 325 mm CCD
Wavelength(s) [Å] _diffrn_source.pdbx_wavelength_list	0.97925, 0.91837, 0.97882
Software
Data collection _software.classification	ADSC (Quantum)
Data reduction _software.classification	MOSFLM
Data scaling _software.classification	SCALA
Phasing _software.classification	PHENIX
Model building _software.classification	PHENIX
Refinement _software.classification	PHENIX (phenix.refine: 1.9_1692)
General information
Spacegroup name _symmetry.space_group_name_H-M	P 41 21 2
Unit cell parameters _cell.length_{a,b,c} _cell.angle_{alpha,beta,gamma}	57.007 57.007 216.683 90.0 90.0 90.0
Wavelength _diffrn_radiation_wavelength.wavelength	1.00000 0.97925 0.91837 0.97882 Å

Data quality metrics	Overall	OuterShell
Low resolution limit [Å] _reflns.d_resolution_low _reflns_shell.d_res_low	45.000	1.680
High resolution limit [Å] _reflns.d_resolution_high _reflns_shell.d_res_high	1.650	1.650
Rmerge _reflns.pdbx_Rmerge_I_obs _reflns_shell.Rmerge_I_obs	0.113	0.533
Rmeas	-	-
Rpim	-	-
Total number of observations	-	-
Total number unique _reflns.number_obs _reflns_shell.number_unique_all	44377	2185
<I/σ(I)> _reflns.pdbx_netI_over_sigmaI _reflns_shell.meanI_over_sigI_obs	14.10	0.60
Completeness [%] _reflns.percent_possible_obs _reflns_shell.percent_possible_all	100.0	100.0
Multiplicity _reflns.pdbx_redundancy _reflns_shell.pdbx_redundancy	21.0	16.5
CC(1/2)	-	-

Refinement
PDB entry ID _entry.id	4QMA
Deposition date _pdbx_database_status.recvd_initial_deposition_date	2014-06-15
Resolution _refine.ls_d_res_low _refine.ls_d_res_high	44.7 - 1.650 Å
Rwork/Rfree _refine.ls_R_factor_R_work _refine.ls_R_factor_R_free	0.1741 / 0.2000