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

Data quality metrics extracted from 1pk1.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 1PK1 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 5.0.2
Synchrotron site _diffrn_source.pdbx_synchrotron_site	ALS
Beamline _diffrn_source.pdbx_synchrotron_beamline	5.0.2
Temperature [K] _diffrn.ambient_temp	128
Detector technology _diffrn_detector.detector	CCD
Collection date _diffrn_detector.pdbx_collection_date	2002-02-01
Wavelength(s) [Å] _diffrn_source.pdbx_wavelength_list	0.9700
Software
Data reduction _software.classification	DENZO
Data scaling _software.classification	SCALEPACK
Phasing _software.classification	MLPHARE
Refinement _software.classification	CNS (1.1)
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}	30.277 46.866 123.987 90.00 90.72 90.00
Wavelength _diffrn_radiation_wavelength.wavelength	0.97950 0.97970 0.97200 1.70000 0.97000 Å

Data quality metrics	Overall	OuterShell
Low resolution limit [Å] _reflns.d_resolution_low _reflns_shell.d_res_low	20.000	1.860
High resolution limit [Å] _reflns.d_resolution_high _reflns_shell.d_res_high	1.800	1.800
Rmerge _reflns.pdbx_Rsym_value	0.029	-
Rmeas	-	-
Rpim	-	-
Total number of observations	-	-
Total number unique _reflns.number_obs	28975	-
<I/σ(I)>	-	-
Completeness [%] _reflns.percent_possible_obs _reflns_shell.percent_possible_all	89.6	76.8
Multiplicity	-	-
CC(1/2)	-	-

Refinement
PDB entry ID _entry.id	1PK1
Deposition date _pdbx_database_status.recvd_initial_deposition_date	2003-06-04
Resolution _refine.ls_d_res_low _refine.ls_d_res_high	19.6 - 1.800 Å
Rwork/Rfree _refine.ls_R_factor_R_work _refine.ls_R_factor_R_free	0.2330 / 0.2490
Structure solution method _refine.pdbx_method_to_determine_struct	MAD