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

Data quality metrics extracted from 1ixk.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 1IXK 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	SPRING-8 BEAMLINE BL41XU
Synchrotron site _diffrn_source.pdbx_synchrotron_site	SPring-8
Beamline _diffrn_source.pdbx_synchrotron_beamline	BL41XU
Temperature [K] _diffrn.ambient_temp	100
Detector technology _diffrn_detector.detector	CCD
Collection date _diffrn_detector.pdbx_collection_date	2002-05-17
Detector _diffrn_detector.type	MARRESEARCH
Wavelength(s) [Å] _diffrn_source.pdbx_wavelength_list	0.9000, 0.9805, 0.9800
Software
Data reduction _software.classification	MOSFLM
Data scaling #1 _software.classification	SCALA
Data scaling #2 _software.classification	CCP4 (SCALA)
Phasing #1 _software.classification	SOLVE
Phasing #2 _software.classification	SHARP
Model building #1 _software.classification	WARP
Model building #2 _software.classification	ARP/wARP
Refinement _software.classification	CNS
General information
Spacegroup name _symmetry.space_group_name_H-M	P 1 21 1
Unit cell parameters _cell.length_{a,b,c} _cell.angle_{alpha,beta,gamma}	63.554 41.513 71.065 90.00 114.18 90.00
Wavelength _diffrn_radiation_wavelength.wavelength	0.90000 0.98050 0.98000 Å

Data quality metrics	Overall	OuterShell
Low resolution limit [Å] _reflns.d_resolution_low _reflns_shell.d_res_low	24.000	2.000
High resolution limit [Å] _reflns.d_resolution_high _reflns_shell.d_res_high	1.900	1.900
Rmerge _reflns.pdbx_Rmerge_I_obs _reflns_shell.Rmerge_I_obs	0.097	0.331
Rmeas	-	-
Rpim	-	-
Total number of observations	-	-
Total number unique _reflns.number_obs _reflns_shell.number_unique_all	26745	3875
<I/σ(I)> _reflns.pdbx_netI_over_sigmaI _reflns_shell.meanI_over_sigI_obs	6.80	2.60
Completeness [%] _reflns.percent_possible_obs _reflns_shell.percent_possible_all	99.0	98.6
Multiplicity _reflns.pdbx_redundancy _reflns_shell.pdbx_redundancy	5.7	5.7
CC(1/2)	-	-

Refinement
PDB entry ID _entry.id	1IXK
Deposition date _pdbx_database_status.recvd_initial_deposition_date	2002-06-25
Resolution _refine.ls_d_res_low _refine.ls_d_res_high	20.0 - 1.900 Å
Rwork/Rfree _refine.ls_R_factor_R_work _refine.ls_R_factor_R_free	0.1990 / 0.2350
Structure solution method _refine.pdbx_method_to_determine_struct	MAD