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

Data quality metrics extracted from 1b3q.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 1B3Q 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	ALS BEAMLINE 5.0.2
Synchrotron site _diffrn_source.pdbx_synchrotron_site	ALS
Beamline _diffrn_source.pdbx_synchrotron_beamline	5.0.2
Temperature [K] _diffrn.ambient_temp	100.0
Detector technology _diffrn_detector.detector	CCD
Collection date _diffrn_detector.pdbx_collection_date	1998-07-01
Detector _diffrn_detector.type	ADSC QUANTUM 4
Wavelength(s) [Å] _diffrn_source.pdbx_wavelength_list	0.946, 0.999, 1.001
Software
Data reduction _software.classification	DENZO
Data scaling _software.classification	SCALEPACK
Phasing #1 _software.classification	PHASES
Phasing #2 _software.classification	MADPHSREF
Model building _software.classification	MADPHSREF
Refinement _software.classification	X-PLOR (3.8)
General information
Spacegroup name _symmetry.space_group_name_H-M	P 1 21 1
Unit cell parameters _cell.length_{a,b,c} _cell.angle_{alpha,beta,gamma}	61.8 126.5 75.1 90.0 95.6 90.0
Wavelength _diffrn_radiation_wavelength.wavelength	0.94600 0.99900 1.00100 Å

Data quality metrics	Overall	OuterShell
Low resolution limit [Å] _reflns.d_resolution_low _reflns_shell.d_res_low	20.000	2.700
High resolution limit [Å] _reflns.d_resolution_high _reflns_shell.d_res_high	2.600	2.600
Rmerge _reflns.pdbx_Rsym_value _reflns_shell.pdbx_Rsym_value	0.007	0.034
Rmeas	-	-
Rpim	-	-
Total number of observations	-	-
Total number unique _reflns.number_obs	93352	-
<I/σ(I)> _reflns.pdbx_netI_over_sigmaI _reflns_shell.meanI_over_sigI_obs	21.00	3.20
Completeness [%] _reflns.percent_possible_obs _reflns_shell.percent_possible_all	92.6	79.5
Multiplicity _reflns.pdbx_redundancy	3.0	-
CC(1/2)	-	-

Refinement
PDB entry ID _entry.id	1B3Q
Deposition date _pdbx_database_status.recvd_initial_deposition_date	1998-12-14
Resolution _refine.ls_d_res_low _refine.ls_d_res_high	20.0 - 2.600 Å
Rwork/Rfree _refine.ls_R_factor_R_work _refine.ls_R_factor_R_free	0.2130 / 0.2850
Structure solution method _refine.pdbx_method_to_determine_struct	MIRAS