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

Data quality metrics extracted from 1io5.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 1IO5 at RCSB, PDBe, PDBj

Experiment
Method _exptl.method	NEUTRON DIFFRACTION
Experimental protocol _diffrn_radiation.pdbx_diffrn_protocol	LAUE
Source type _diffrn_source.source	NUCLEAR REACTOR
Detector technology _diffrn_detector.detector	IMAGE PLATE
Collection date _diffrn_detector.pdbx_collection_date	1995-09-03
Detector _diffrn_detector.type	LADI
Wavelength(s) [Å] _diffrn_source.pdbx_wavelength_list	2.9-4.0
Software
Data reduction #1 _software.classification	INTLDM
Data reduction #2 _software.classification	CCP4 (LAUE SUITE MODIFIED FOR CYLINDER GEOMETRY (C. WILKINSON))
Data scaling _software.classification	INTLDM
Phasing _software.classification	X-PLOR
Model building _software.classification	X-PLOR
Refinement #1 _software.classification	CCP4 (LAUE SUITE MODIFIED FOR CYLINDER GEOMETRY (C. WILKINSON))
Refinement #2 _software.classification	X-PLOR (3.851)
General information
Spacegroup name _symmetry.space_group_name_H-M	P 43 21 2
Unit cell parameters _cell.length_{a,b,c} _cell.angle_{alpha,beta,gamma}	80.8 80.8 37.1 90.0 90.0 90.0
Wavelength _diffrn_radiation_wavelength.wavelength	2.90000 4.00000 Å

Data quality metrics	Overall	OuterShell
Low resolution limit [Å] _reflns.d_resolution_low _reflns_shell.d_res_low	8.940	2.480
High resolution limit [Å] _reflns.d_resolution_high _reflns_shell.d_res_high	2.000	2.000
Rmerge _reflns.pdbx_Rmerge_I_obs	0.164	-
Rmeas	-	-
Rpim	-	-
Total number of observations	-	-
Total number unique _reflns.number_obs	6700	-
<I/σ(I)>	-	-
Completeness [%] _reflns.percent_possible_obs _reflns_shell.percent_possible_all	81.4	77.1
Multiplicity _reflns.pdbx_redundancy	5.7	-
CC(1/2)	-	-

Refinement
PDB entry ID _entry.id	1IO5
Deposition date _pdbx_database_status.recvd_initial_deposition_date	2001-01-14
Resolution _refine.ls_d_res_low _refine.ls_d_res_high	8.9 - 2.000 Å
R _refine.ls_R_factor_obs	0.2100 WARNING: no Rwork given
Rfree _refine.ls_R_factor_R_free	0.3230
Structure solution method _refine.pdbx_method_to_determine_struct	MOLECULAR REPLACEMENT
Starting model (for MR) _refine.pdbx_starting_model	PDB ENTRY 193L