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

Data quality metrics extracted from 1qag.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 1QAG 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	ESRF BEAMLINE BM14
Synchrotron site _diffrn_source.pdbx_synchrotron_site	ESRF
Beamline _diffrn_source.pdbx_synchrotron_beamline	BM14
Temperature [K] _diffrn.ambient_temp	100
Detector technology _diffrn_detector.detector	CCD
Collection date _diffrn_detector.pdbx_collection_date	1998-01-21
Detector _diffrn_detector.type	PRINCETON 2K
Wavelength(s) [Å] _diffrn_source.pdbx_wavelength_list	0.9000, 0.9795, 0.9809
Software
Data reduction _software.classification	DENZO
Data scaling _software.classification	SCALEPACK
Phasing #1 _software.classification	SHELXS
Phasing #2 _software.classification	MLPHARE
Phasing #3 _software.classification	SHARP
Refinement _software.classification	X-PLOR (3.851)
General information
Spacegroup name _symmetry.space_group_name_H-M	C 1 2 1
Unit cell parameters _cell.length_{a,b,c} _cell.angle_{alpha,beta,gamma}	150.145 55.160 80.420 90.00 106.06 90.00
Wavelength _diffrn_radiation_wavelength.wavelength	0.90000 0.97950 0.98090 Å

Data quality metrics	Overall	OuterShell
Low resolution limit [Å] _reflns.d_resolution_low _reflns_shell.d_res_low	99.000	3.160
High resolution limit [Å] _reflns.d_resolution_high _reflns_shell.d_res_high	3.000	3.000
Rmerge _reflns.pdbx_Rmerge_I_obs _reflns_shell.Rmerge_I_obs	0.057	0.146
Rmeas	-	-
Rpim	-	-
Total number of observations	-	-
Total number unique _reflns.number_obs _reflns_shell.number_unique_all	12342	1772
<I/σ(I)> _reflns.pdbx_netI_over_sigmaI _reflns_shell.meanI_over_sigI_obs	8.00	5.10
Completeness [%] _reflns.percent_possible_obs _reflns_shell.percent_possible_all	96.7	97.2
Multiplicity _reflns.pdbx_redundancy _reflns_shell.pdbx_redundancy	2.7	2.6
CC(1/2)	-	-

Refinement
PDB entry ID _entry.id	1QAG
Deposition date _pdbx_database_status.recvd_initial_deposition_date	1999-03-05
Resolution _refine.ls_d_res_low _refine.ls_d_res_high	99.0 - 3.000 Å
Rwork/Rfree _refine.ls_R_factor_R_work _refine.ls_R_factor_R_free	0.1980 / 0.2580
Structure solution method _refine.pdbx_method_to_determine_struct	MAD