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

Data quality metrics extracted from 1j5u.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 1J5U 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	SSRL BEAMLINE BL9-2
Synchrotron site _diffrn_source.pdbx_synchrotron_site	SSRL
Beamline _diffrn_source.pdbx_synchrotron_beamline	BL9-2
Temperature [K] _diffrn.ambient_temp	100.0
Detector technology _diffrn_detector.detector	CCD
Collection date _diffrn_detector.pdbx_collection_date	2002-02-27
Detector _diffrn_detector.type	ADSC QUANTUM 315
Wavelength(s) [Å] _diffrn_source.pdbx_wavelength_list	0.925223, 0.978645, 0.979029
Software
Data reduction #1 _software.classification	MOSFLM
Data reduction #2 _software.classification	CCP4
Data scaling #1 _software.classification	SCALA
Data scaling #2 _software.classification	CCP4 (SCALA)
Phasing #1 _software.classification	SOLVE
Phasing #2 _software.classification	CCP4
Phasing #3 _software.classification	RESOLVE
Model building #1 _software.classification	CCP4
Model building #2 _software.classification	RESOLVE
Refinement _software.classification	CNS (1.0)
General information
Spacegroup name _symmetry.space_group_name_H-M	P 43 3 2
Unit cell parameters _cell.length_{a,b,c} _cell.angle_{alpha,beta,gamma}	105.28 105.28 105.28 90.0 90.0 90.0
Wavelength _diffrn_radiation_wavelength.wavelength	0.92522 0.97864 0.97903 Å

Data quality metrics	Overall	OuterShell
Low resolution limit [Å] _reflns.d_resolution_low _reflns_shell.d_res_low	35.176	2.110
High resolution limit [Å] _reflns.d_resolution_high _reflns_shell.d_res_high	2.000	2.000
Rmerge _reflns.pdbx_Rsym_value _reflns_shell.pdbx_Rsym_value	0.071	0.277
Rmeas	-	-
Rpim	-	-
Total number of observations	-	-
Total number unique _reflns.number_obs	13851	-
<I/σ(I)> _reflns.pdbx_netI_over_sigmaI _reflns_shell.meanI_over_sigI_obs	16.80	4.90
Completeness [%] _reflns.percent_possible_obs _reflns_shell.percent_possible_all	99.3	98.4
Multiplicity _reflns.pdbx_redundancy _reflns_shell.pdbx_redundancy	5.1	4.0
CC(1/2)	-	-

Refinement
PDB entry ID _entry.id	1J5U
Deposition date _pdbx_database_status.recvd_initial_deposition_date	2002-07-03
Resolution _refine.ls_d_res_low _refine.ls_d_res_high	35.1 - 2.000 Å
Rwork/Rfree _refine.ls_R_factor_R_work _refine.ls_R_factor_R_free	0.2120 / 0.2710
Structure solution method _refine.pdbx_method_to_determine_struct	MAD