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

Data quality metrics extracted from 3qzc.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 3QZC 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	CLSI BEAMLINE 08ID-1
Synchrotron site _diffrn_source.pdbx_synchrotron_site	CLSI
Beamline _diffrn_source.pdbx_synchrotron_beamline	08ID-1
Temperature [K] _diffrn.ambient_temp	100
Detector technology _diffrn_detector.detector	CCD
Collection date _diffrn_detector.pdbx_collection_date	2010-07-06
Detector _diffrn_detector.type	RAYONIX MX-300
Wavelength(s) [Å] _diffrn_source.pdbx_wavelength_list	0.97945, 0.97961, 0.97754
Software
Data collection _software.classification	MxDC
Data reduction _software.classification	DENZO (Zbyszek Otwinowski; hkl@hkl-xray.com)
Data scaling _software.classification	SCALEPACK (Zbyszek Otwinowski; hkl@hkl-xray.com)
Phasing _software.classification	SOLVE
Refinement _software.classification	PHENIX (1.6.3_473; Paul D. Adams; PDAdams@lbl.gov)
General information
Spacegroup name _symmetry.space_group_name_H-M	P 61 2 2
Unit cell parameters _cell.length_{a,b,c} _cell.angle_{alpha,beta,gamma}	88.031 88.031 134.931 90.0 90.0 120.0
Wavelength _diffrn_radiation_wavelength.wavelength	0.97945 0.97961 0.97754 Å

Data quality metrics	Overall	InnerShell	OuterShell
Low resolution limit [Å] _reflns.d_resolution_low _reflns_shell.d_res_low	50.000	50.000	2.950
High resolution limit [Å] _reflns.d_resolution_high _reflns_shell.d_res_high	2.850	6.140	2.850
Rmerge _reflns.pdbx_Rmerge_I_obs _reflns_shell.Rmerge_I_obs	0.066	0.025	0.529
Rmeas	-	-	-
Rpim	-	-	-
Total number of observations	-	-	-
Total number unique _reflns.number_obs _reflns_shell.number_unique_all	7733	1387	1367
<I/σ(I)> _reflns.pdbx_netI_over_sigmaI	16.00	-	-
Completeness [%] _reflns.percent_possible_obs _reflns_shell.percent_possible_all	99.8	100.0	100.0
Multiplicity _reflns.pdbx_redundancy _reflns_shell.pdbx_redundancy	9.9	11.5	5.9
CC(1/2)	-	-	-

Refinement
PDB entry ID _entry.id	3QZC
Deposition date _pdbx_database_status.recvd_initial_deposition_date	2011-03-04
Resolution _refine.ls_d_res_low _refine.ls_d_res_high	44.0 - 2.850 Å
Rwork/Rfree _refine.ls_R_factor_R_work _refine.ls_R_factor_R_free	0.2471 / 0.2980
Structure solution method _refine.pdbx_method_to_determine_struct	MAD