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

Data quality metrics extracted from 1lsu.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 1LSU 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
Detector technology _diffrn_detector.detector	CCD
Collection date _diffrn_detector.pdbx_collection_date	2001-06-04
Detector _diffrn_detector.type	ADSC QUANTUM 4
Wavelength(s) [Å] _diffrn_source.pdbx_wavelength_list	0.9198, 0.8611, 0.9196
Software
Data reduction _software.classification	DENZO
Data scaling _software.classification	SCALEPACK
Phasing _software.classification	SHARP
Refinement _software.classification	CNS (1.0)
General information
Spacegroup name _symmetry.space_group_name_H-M	I 4 2 2
Unit cell parameters _cell.length_{a,b,c} _cell.angle_{alpha,beta,gamma}	126.6 126.6 98.7 90.0 90.0 90.0
Wavelength _diffrn_radiation_wavelength.wavelength	1.07100 0.97940 0.92520 0.91980 0.86110 0.91960 Å

Data quality metrics	Overall	OuterShell
Low resolution limit [Å] _reflns.d_resolution_low _reflns_shell.d_res_low	30.000	2.950
High resolution limit [Å] _reflns.d_resolution_high _reflns_shell.d_res_high	2.850	2.850
Rmerge _reflns.pdbx_Rmerge_I_obs _reflns_shell.Rmerge_I_obs	0.065	0.343
Rmeas	-	-
Rpim	-	-
Total number of observations	-	-
Total number unique _reflns.number_obs _reflns_shell.number_unique_all	9635	947
<I/σ(I)> _reflns.pdbx_netI_over_sigmaI _reflns_shell.meanI_over_sigI_obs	16.40	3.50
Completeness [%] _reflns.percent_possible_obs _reflns_shell.percent_possible_all	99.6	100.0
Multiplicity	-	-
CC(1/2)	-	-

Refinement
PDB entry ID _entry.id	1LSU
Deposition date _pdbx_database_status.recvd_initial_deposition_date	2002-05-18
Resolution _refine.ls_d_res_low _refine.ls_d_res_high	30.0 - 2.850 Å
Rwork/Rfree _refine.ls_R_factor_R_work _refine.ls_R_factor_R_free	0.2790 / 0.3290
Structure solution method _refine.pdbx_method_to_determine_struct	MAD, MIR