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

Data quality metrics extracted from 1xki.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 1XKI 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	SLS BEAMLINE X06SA
Synchrotron site _diffrn_source.pdbx_synchrotron_site	SLS
Beamline _diffrn_source.pdbx_synchrotron_beamline	X06SA
Temperature [K] _diffrn.ambient_temp	100
Detector technology _diffrn_detector.detector	CCD
Collection date _diffrn_detector.pdbx_collection_date	2003-12-04
Detector _diffrn_detector.type	MARRESEARCH
Wavelength(s) [Å] _diffrn_source.pdbx_wavelength_list	0.97960, 0.97888, 0.88556, 0.97912
Software
Data reduction _software.classification	MOSFLM
Data scaling _software.classification	CCP4 (SCALA)
Phasing _software.classification	SHARP
Refinement _software.classification	REFMAC (5.2.0003)
General information
Spacegroup name _symmetry.space_group_name_H-M	C 1 2 1
Unit cell parameters _cell.length_{a,b,c} _cell.angle_{alpha,beta,gamma}	76.397 61.415 50.798 90.00 129.71 90.00
Wavelength _diffrn_radiation_wavelength.wavelength	0.97960 0.97888 0.88556 0.97912 Å

Data quality metrics	Overall	OuterShell
Low resolution limit [Å] _reflns.d_resolution_low _reflns_shell.d_res_low	39.200	1.900
High resolution limit [Å] _reflns.d_resolution_high _reflns_shell.d_res_high	1.800	1.800
Rmerge _reflns.pdbx_Rsym_value _reflns_shell.pdbx_Rsym_value	0.069	0.250
Rmeas	-	-
Rpim	-	-
Total number of observations	-	-
Total number unique _reflns.number_obs _reflns_shell.number_unique_all	16397	2403
<I/σ(I)> _reflns.pdbx_netI_over_sigmaI _reflns_shell.meanI_over_sigI_obs	5.08	2.54
Completeness [%] _reflns.percent_possible_obs _reflns_shell.percent_possible_all	97.9	98.8
Multiplicity _reflns.pdbx_redundancy _reflns_shell.pdbx_redundancy	2.1	2.1
CC(1/2)	-	-

Refinement
PDB entry ID _entry.id	1XKI
Deposition date _pdbx_database_status.recvd_initial_deposition_date	2004-09-29
Resolution _refine.ls_d_res_low _refine.ls_d_res_high	39.2 - 1.800 Å
Rwork/Rfree _refine.ls_R_factor_R_work _refine.ls_R_factor_R_free	0.1894 / 0.2542
Structure solution method _refine.pdbx_method_to_determine_struct	MAD