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

Data quality metrics extracted from 3whp.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 3WHP 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 BL26B2
Synchrotron site _diffrn_source.pdbx_synchrotron_site	SPring-8
Beamline _diffrn_source.pdbx_synchrotron_beamline	BL26B2
Temperature [K] _diffrn.ambient_temp	100
Detector technology _diffrn_detector.detector	CCD
Collection date _diffrn_detector.pdbx_collection_date	2012-06-27
Detector _diffrn_detector.type	RAYONIX MX-225
Wavelength(s) [Å] _diffrn_source.pdbx_wavelength_list	1.00, 1.6042, 1.6083, 1.5600
Software
Data collection _software.classification	BSS
Data reduction _software.classification	HKL-2000
Data scaling _software.classification	HKL-2000
Phasing _software.classification	SOLVE
Refinement _software.classification	CNS (1.3)
General information
Spacegroup name _symmetry.space_group_name_H-M	P 42 21 2
Unit cell parameters _cell.length_{a,b,c} _cell.angle_{alpha,beta,gamma}	95.366 95.366 50.333 90.0 90.0 90.0
Wavelength _diffrn_radiation_wavelength.wavelength	1.00000 1.60420 1.60830 1.56000 Å

Data quality metrics	Overall	OuterShell
Low resolution limit [Å] _reflns.d_resolution_low _reflns_shell.d_res_low	50.000	2.580
High resolution limit [Å] _reflns.d_resolution_high _reflns_shell.d_res_high	2.520	2.520
Rmerge _reflns.pdbx_Rmerge_I_obs _reflns_shell.Rmerge_I_obs	0.046	0.353
Rmeas	-	-
Rpim	-	-
Total number of observations	-	-
Total number unique _reflns.number_obs _reflns_shell.number_unique_all	8257	559
<I/σ(I)> _reflns.pdbx_netI_over_sigmaI _reflns_shell.meanI_over_sigI_obs	51.40	7.80
Completeness [%] _reflns.percent_possible_obs _reflns_shell.percent_possible_all	99.8	100.0
Multiplicity _reflns.pdbx_redundancy _reflns_shell.pdbx_redundancy	13.0	12.7
CC(1/2)	-	-

Refinement
PDB entry ID _entry.id	3WHP
Deposition date _pdbx_database_status.recvd_initial_deposition_date	2013-08-30
Resolution _refine.ls_d_res_low _refine.ls_d_res_high	32.5 - 2.520 Å
Rwork/Rfree _refine.ls_R_factor_R_work _refine.ls_R_factor_R_free	0.2240 / 0.2470
Structure solution method _refine.pdbx_method_to_determine_struct	MAD