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

Data quality metrics extracted from 1zso.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 1ZSO 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 8.2.2
Synchrotron site _diffrn_source.pdbx_synchrotron_site	ALS
Beamline _diffrn_source.pdbx_synchrotron_beamline	8.2.2
Temperature [K] _diffrn.ambient_temp	100.0
Detector technology _diffrn_detector.detector	CCD
Collection date _diffrn_detector.pdbx_collection_date	2004-10-13
Detector _diffrn_detector.type	ADSC QUANTUM 315
Wavelength(s) [Å] _diffrn_source.pdbx_wavelength_list	0.9795, 0.9797, 0.9537
Software
Data reduction _software.classification	DENZO (Zbyszek Otwinowski; zbyszek@mix.swmed.edu)
Data scaling _software.classification	SCALEPACK (Zbyszek Otwinowski; zbyszek@mix.swmed.edu)
Phasing #1 _software.classification	SOLVE (2.08; 14-Sept-2004; Tom Terwilliger; terwilliger@LANL.gov)
Phasing #2 _software.classification	RESOLVE (2.08; 14-Sept-2004; Terwilliger, T. C; terwilliger@LANL.gov)
Refinement _software.classification	REFMAC (5.2.0005; Garib N. Murshudov; garib@ysbl.york.ac.uk)
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}	62.247 71.104 78.616 90.0 90.0 90.0
Wavelength _diffrn_radiation_wavelength.wavelength	0.97950 0.97970 0.95370 Å

Data quality metrics	Overall	InnerShell	OuterShell
Low resolution limit [Å] _reflns.d_resolution_low _reflns_shell.d_res_low	50.000	50.000	2.230
High resolution limit [Å] _reflns.d_resolution_high _reflns_shell.d_res_high	2.150	4.630	2.150
Rmerge _reflns_shell.Rmerge_I_obs	-	0.049	0.365
Rmeas	-	-	-
Rpim	-	-	-
Total number of observations	-	-	-
Total number unique _reflns.number_obs	18151	-	-
<I/σ(I)> _reflns_shell.meanI_over_sigI_obs	-	45.51	1.64
Completeness [%] _reflns.percent_possible_obs	92.8	-	-
Multiplicity	-	-	-
CC(1/2)	-	-	-

Refinement
PDB entry ID _entry.id	1ZSO
Deposition date _pdbx_database_status.recvd_initial_deposition_date	2005-05-24
Resolution _refine.ls_d_res_low _refine.ls_d_res_high	20.0 - 2.170 Å
Rwork/Rfree _refine.ls_R_factor_R_work _refine.ls_R_factor_R_free	0.1832 / 0.2326
Structure solution method _refine.pdbx_method_to_determine_struct	MAD