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

Data quality metrics extracted from 3tz1.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 3TZ1 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	PHOTON FACTORY BEAMLINE AR-NW12A
Synchrotron site _diffrn_source.pdbx_synchrotron_site	Photon Factory
Beamline _diffrn_source.pdbx_synchrotron_beamline	AR-NW12A
Temperature [K] _diffrn.ambient_temp	95
Detector technology _diffrn_detector.detector	CCD
Collection date _diffrn_detector.pdbx_collection_date	2006-10-31
Detector _diffrn_detector.type	ADSC QUANTUM 210
Wavelength(s) [Å] _diffrn_source.pdbx_wavelength_list	0.97854, 0.9791, 0.974
Software
Data reduction _software.classification	HKL-2000
Data scaling _software.classification	HKL-2000
Phasing _software.classification	SOLVE
Refinement _software.classification	PHENIX (phenix.refine: 1.7.1_743)
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}	32.130 42.151 59.966 90.0 90.0 90.0
Wavelength _diffrn_radiation_wavelength.wavelength	1.00000 0.97854 0.97910 0.97400 Å

Data quality metrics	Overall	OuterShell
Low resolution limit [Å] _reflns.d_resolution_low _reflns_shell.d_res_low	50.000	1.860
High resolution limit [Å] _reflns.d_resolution_high _reflns_shell.d_res_high	1.800	1.800
Rmerge _reflns.pdbx_Rmerge_I_obs _reflns_shell.pdbx_Rsym_value	0.053	0.266
Rmeas	-	-
Rpim	-	-
Total number of observations	-	-
Total number unique _reflns.number_obs	8036	-
<I/σ(I)> _reflns_shell.meanI_over_sigI_obs	-	5.50
Completeness [%] _reflns.percent_possible_obs _reflns_shell.percent_possible_all	99.5	97.8
Multiplicity _reflns.pdbx_redundancy _reflns_shell.pdbx_redundancy	3.8	3.3
CC(1/2)	-	-

Refinement
PDB entry ID _entry.id	3TZ1
Deposition date _pdbx_database_status.recvd_initial_deposition_date	2011-09-26
Resolution _refine.ls_d_res_low _refine.ls_d_res_high	28.3 - 1.800 Å
Rwork/Rfree _refine.ls_R_factor_R_work _refine.ls_R_factor_R_free	0.2030 / 0.2367
Structure solution method _refine.pdbx_method_to_determine_struct	MAD