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

Data quality metrics extracted from 6pqn.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 6PQN at RCSB, PDBe, PDBj

Experiment
Method _exptl.method	X-RAY DIFFRACTION
Experimental protocol _diffrn_radiation.pdbx_diffrn_protocol	SINGLE WAVELENGTH
Source type _diffrn_source.source	SYNCHROTRON
Source details _diffrn_source.type	APS BEAMLINE 24-ID-E
Synchrotron site _diffrn_source.pdbx_synchrotron_site	APS
Beamline _diffrn_source.pdbx_synchrotron_beamline	24-ID-E
Temperature [K] _diffrn.ambient_temp	100
Detector technology _diffrn_detector.detector	PIXEL
Collection date _diffrn_detector.pdbx_collection_date	2018-03-08
Detector _diffrn_detector.type	DECTRIS EIGER X 16M
Wavelength(s) [Å] _diffrn_source.pdbx_wavelength_list	0.9792, 0.9197, 1.4586, 1.1398, 1.0718, 1.0087
Software
Data reduction _software.classification	XDS
Data scaling _software.classification	XDS
Phasing _software.classification	AutoSol
Model building _software.classification	Coot (0.8.8)
Refinement #1 _software.classification	PHENIX (1.15.2_3472)
Refinement #2 _software.classification	PHENIX (1.15.2_3472)
General information
Spacegroup name _symmetry.space_group_name_H-M	P 61 2 2
Unit cell parameters _cell.length_{a,b,c} _cell.angle_{alpha,beta,gamma}	160.292 160.292 235.858 90.0 90.0 120.0
Wavelength _diffrn_radiation_wavelength.wavelength	0.97920 0.91970 1.45860 1.13980 1.07180 1.00870 Å

Data quality metrics	Overall
Low resolution limit [Å] _reflns.d_resolution_low	200.000
High resolution limit [Å] _reflns.d_resolution_high	3.010
Rmerge _reflns.pdbx_Rmerge_I_obs	0.086
Rmeas _reflns.pdbx_Rrim_I_all	0.093
Rpim _reflns.pdbx_Rpim_I_all	0.033
Total number of observations	-
Total number unique _reflns.number_obs	35894
<I/σ(I)> _reflns.pdbx_netI_over_sigmaI	14.47
Completeness [%] _reflns.percent_possible_obs	99.2
Multiplicity _reflns.pdbx_redundancy	7.7
CC(1/2) _reflns.pdbx_CC_half	0.999

Refinement
PDB entry ID _entry.id	6PQN
Deposition date _pdbx_database_status.recvd_initial_deposition_date	2019-07-09
Resolution _refine.ls_d_res_low _refine.ls_d_res_high	80.2 - 3.010 Å
Rwork/Rfree _refine.ls_R_factor_R_work _refine.ls_R_factor_R_free	0.2193 / 0.2770
Structure solution method _refine.pdbx_method_to_determine_struct	MIRAS