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

Data quality metrics extracted from 7bny.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 7BNY 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 I04
Synchrotron site _diffrn_source.pdbx_synchrotron_site	Diamond
Beamline _diffrn_source.pdbx_synchrotron_beamline	I04
Temperature [K] _diffrn.ambient_temp	100
Detector technology _diffrn_detector.detector	PIXEL
Collection date _diffrn_detector.pdbx_collection_date	2018-09-21
Detector _diffrn_detector.type	DECTRIS PILATUS 6M-F
Wavelength(s) [Å] _diffrn_source.pdbx_wavelength_list	0.97635, 0.97965, 0.97974
Software
Data collection _software.classification	GDA
Data reduction #1 _software.classification	xia2
Data reduction #2 _software.classification	XDS
Data scaling _software.classification	Aimless
Phasing #1 _software.classification	SHARP
Phasing #2 _software.classification	SHELXD
Model building #1 _software.classification	ARP/wARP
Model building #2 _software.classification	Coot
Refinement _software.classification	PHENIX (1.18.1_3865)
General information
Spacegroup name _symmetry.space_group_name_H-M	P 62 2 2
Unit cell parameters _cell.length_{a,b,c} _cell.angle_{alpha,beta,gamma}	91.56 91.56 316.39 90.0 90.0 120.0
Wavelength _diffrn_radiation_wavelength.wavelength	0.97958 0.97635 0.97965 0.97974 Å

Data quality metrics	Overall	OuterShell
Low resolution limit [Å] _reflns.d_resolution_low _reflns_shell.d_res_low	43.910	2.670
High resolution limit [Å] _reflns.d_resolution_high _reflns_shell.d_res_high	2.620	2.620
Rmerge _reflns.pdbx_Rmerge_I_obs _reflns_shell.Rmerge_I_obs	0.227	2.766
Rmeas	-	-
Rpim _reflns.pdbx_Rpim_I_all _reflns_shell.pdbx_Rpim_I_all	0.053	0.640
Total number of observations	-	-
Total number unique _reflns.number_obs _reflns_shell.number_unique_obs	24668	1179
<I/σ(I)> _reflns.pdbx_netI_over_sigmaI _reflns_shell.meanI_over_sigI_obs	11.50	1.00
Completeness [%] _reflns.percent_possible_obs _reflns_shell.percent_possible_all	100.0	99.8
Multiplicity _reflns.pdbx_redundancy _reflns_shell.pdbx_redundancy	18.9	19.4
CC(1/2) _reflns.pdbx_CC_half _reflns_shell.pdbx_CC_half	0.998	0.728

Refinement
PDB entry ID _entry.id	7BNY
Deposition date _pdbx_database_status.recvd_initial_deposition_date	2021-01-22
Resolution _refine.ls_d_res_low _refine.ls_d_res_high	43.9 - 2.620 Å
Rwork/Rfree _refine.ls_R_factor_R_work _refine.ls_R_factor_R_free	0.2254 / 0.2511
Structure solution method _refine.pdbx_method_to_determine_struct	MAD