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

Data quality metrics extracted from 6hpq.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 6HPQ 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	DIAMOND BEAMLINE I03
Synchrotron site _diffrn_source.pdbx_synchrotron_site	Diamond
Beamline _diffrn_source.pdbx_synchrotron_beamline	I03
Temperature [K] _diffrn.ambient_temp	100
Detector technology _diffrn_detector.detector	PIXEL
Collection date _diffrn_detector.pdbx_collection_date	2015-10-02
Detector _diffrn_detector.type	DECTRIS PILATUS3 S 6M
Wavelength(s) [Å] _diffrn_source.pdbx_wavelength_list	0.91966, 0.91992, 0.91912
Software
Data reduction _software.classification	xia2
Data scaling _software.classification	xia2
Phasing _software.classification	SHELXDE
Refinement _software.classification	REFMAC (5.8.0232)
General information
Spacegroup name _symmetry.space_group_name_H-M	P 21 21 21
Unit cell parameters _cell.length_{a,b,c} _cell.angle_{alpha,beta,gamma}	73.25 76.82 142.54 90.0 90.0 90.0
Wavelength _diffrn_radiation_wavelength.wavelength	0.91966 0.91992 0.91912 Å

Data quality metrics	Overall	OuterShell
Low resolution limit [Å] _reflns.d_resolution_low _reflns_shell.d_res_low	73.250	1.470
High resolution limit [Å] _reflns.d_resolution_high _reflns_shell.d_res_high	1.430	1.430
Rmerge _reflns.pdbx_Rmerge_I_obs _reflns_shell.Rmerge_I_obs	0.146	2.316
Rmeas	-	-
Rpim	-	-
Total number of observations	-	-
Total number unique _reflns.number_obs _reflns_shell.number_unique_obs	148682	10867
<I/σ(I)> _reflns.pdbx_netI_over_sigmaI	9.60	-
Completeness [%] _reflns.percent_possible_obs _reflns_shell.percent_possible_all	99.9	99.8
Multiplicity _reflns.pdbx_redundancy _reflns_shell.pdbx_redundancy	12.8	10.7
CC(1/2) _reflns.pdbx_CC_half _reflns_shell.pdbx_CC_half	0.999	0.598

Refinement
PDB entry ID _entry.id	6HPQ
Deposition date _pdbx_database_status.recvd_initial_deposition_date	2018-09-21
Resolution _refine.ls_d_res_low _refine.ls_d_res_high	71.4 - 1.430 Å
Rwork/Rfree _refine.ls_R_factor_R_work _refine.ls_R_factor_R_free	0.2237 / 0.2663