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

Data quality metrics extracted from 4h5j.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 4H5J 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	NSLS BEAMLINE X29A
Synchrotron site _diffrn_source.pdbx_synchrotron_site	NSLS
Beamline _diffrn_source.pdbx_synchrotron_beamline	X29A
Temperature [K] _diffrn.ambient_temp	100
Detector technology _diffrn_detector.detector	CCD
Collection date _diffrn_detector.pdbx_collection_date	2011-10-01
Detector _diffrn_detector.type	ADSC QUANTUM 315
Wavelength(s) [Å] _diffrn_source.pdbx_wavelength_list	0.9792, 0.9794, 0.9640
Software
Data collection _software.classification	CBASS
Data reduction _software.classification	DENZO (Zbyszek Otwinowski; hkl@hkl-xray.com)
Data scaling _software.classification	SCALEPACK (Zbyszek Otwinowski; hkl@hkl-xray.com)
Phasing #1 _software.classification	SHARP (Eric de La Fortelle; sharp-develop@globalphasing.com)
Phasing #2 _software.classification	SOLOMON (Jan P. Abrahams; ccp4@ccp4.ac.uk)
Refinement _software.classification	PHENIX (dev_1144; Paul D. Adams; PDAdams@lbl.gov)
General information
Spacegroup name _symmetry.space_group_name_H-M	P 64
Unit cell parameters _cell.length_{a,b,c} _cell.angle_{alpha,beta,gamma}	189.473 189.473 53.424 90.0 90.0 120.0
Wavelength _diffrn_radiation_wavelength.wavelength	0.97920 0.97940 0.96400 Å

Data quality metrics	Overall	InnerShell	OuterShell
Low resolution limit [Å] _reflns.d_resolution_low _reflns_shell.d_res_low	100.000	100.000	2.690
High resolution limit [Å] _reflns.d_resolution_high _reflns_shell.d_res_high	2.600	5.600	2.600
Rmerge _reflns.pdbx_Rmerge_I_obs _reflns_shell.Rmerge_I_obs	0.120	0.072	0.446
Rmeas	-	-	-
Rpim	-	-	-
Total number of observations	-	-	-
Total number unique _reflns.number_obs _reflns_shell.number_unique_all	34159	3556	3419
<I/σ(I)> _reflns.pdbx_netI_over_sigmaI	7.60	-	-
Completeness [%] _reflns.percent_possible_obs _reflns_shell.percent_possible_all	99.9	99.7	99.8
Multiplicity _reflns.pdbx_redundancy _reflns_shell.pdbx_redundancy	8.3	8.9	7.4
CC(1/2)	-	-	-

Refinement
PDB entry ID _entry.id	4H5J
Deposition date _pdbx_database_status.recvd_initial_deposition_date	2012-09-18
Resolution _refine.ls_d_res_low _refine.ls_d_res_high	47.4 - 2.601 Å
Rwork/Rfree _refine.ls_R_factor_R_work _refine.ls_R_factor_R_free	0.1787 / 0.2164
Structure solution method _refine.pdbx_method_to_determine_struct	MAD