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

Data quality metrics extracted from 3loc.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 3LOC 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	NSLS BEAMLINE X9A
Synchrotron site _diffrn_source.pdbx_synchrotron_site	NSLS
Beamline _diffrn_source.pdbx_synchrotron_beamline	X9A
Temperature [K] _diffrn.ambient_temp	200
Detector technology _diffrn_detector.detector	IMAGE PLATE
Collection date _diffrn_detector.pdbx_collection_date	2003-03-13
Detector _diffrn_detector.type	MARRESEARCH
Wavelength(s) [Å] _diffrn_source.pdbx_wavelength_list	0.972, 0.9786, 0.9789
Software
Data collection _software.classification	SBC-Collect (Collect)
Data reduction _software.classification	DENZO
Data scaling _software.classification	SCALEPACK
Phasing #1 _software.classification	SOLVE
Phasing #2 _software.classification	HKL-3000
Phasing #3 _software.classification	RESOLVE
Model building #1 _software.classification	RESOLVE
Model building #2 _software.classification	Coot
Refinement _software.classification	REFMAC (5.5.0109)
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}	52.02 139.61 156.00 90.0 90.0 90.0
Wavelength _diffrn_radiation_wavelength.wavelength	0.96367 0.97200 0.97860 0.97890 Å

Data quality metrics	Overall	OuterShell
Low resolution limit [Å] _reflns.d_resolution_low _reflns_shell.d_res_low	50.000	2.590
High resolution limit [Å] _reflns.d_resolution_high _reflns_shell.d_res_high	2.500	2.500
Rmerge _reflns.pdbx_Rmerge_I_obs _reflns_shell.Rmerge_I_obs	0.064	0.440
Rmeas	-	-
Rpim	-	-
Total number of observations	-	-
Total number unique _reflns.number_obs	40218	-
<I/σ(I)> _reflns.pdbx_netI_over_sigmaI _reflns_shell.meanI_over_sigI_obs	8.00	2.10
Completeness [%] _reflns.percent_possible_obs _reflns_shell.percent_possible_all	99.8	99.3
Multiplicity _reflns.pdbx_redundancy _reflns_shell.pdbx_redundancy	4.5	4.2
CC(1/2)	-	-

Refinement
PDB entry ID _entry.id	3LOC
Deposition date _pdbx_database_status.recvd_initial_deposition_date	2010-02-03
Resolution _refine.ls_d_res_low _refine.ls_d_res_high	49.4 - 2.500 Å
Rwork/Rfree _refine.ls_R_factor_R_work _refine.ls_R_factor_R_free	0.1954 / 0.2291
Structure solution method _refine.pdbx_method_to_determine_struct	MAD