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

Data quality metrics extracted from 3by8.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 3BY8 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 X4A
Synchrotron site _diffrn_source.pdbx_synchrotron_site	NSLS
Beamline _diffrn_source.pdbx_synchrotron_beamline	X4A
Temperature [K] _diffrn.ambient_temp	100
Detector technology _diffrn_detector.detector	CCD
Collection date _diffrn_detector.pdbx_collection_date	2001-04-07
Wavelength(s) [Å] _diffrn_source.pdbx_wavelength_list	0.9678, 0.9787, 0.9793, 0.9918
Software
Data reduction _software.classification	DENZO (Zbyszek Otwinowski; zbyszek@mix.swmed.edu)
Data scaling _software.classification	SCALEPACK (Zbyszek Otwinowski; zbyszek@mix.swmed.edu)
Phasing _software.classification	DM (4.0; K. Cowtan; ccp4@dl.ac.uk)
Refinement _software.classification	CNS (1.1; Axel T. Brunger; axel.brunger@yale.edu)
General information
Spacegroup name _symmetry.space_group_name_H-M	P 31 2 1
Unit cell parameters _cell.length_{a,b,c} _cell.angle_{alpha,beta,gamma}	86.111 86.111 35.207 90.0 90.0 120.0
Wavelength _diffrn_radiation_wavelength.wavelength	0.96780 0.97870 0.97930 0.99180 Å

Data quality metrics	Overall	InnerShell	OuterShell
Low resolution limit [Å] _reflns.d_resolution_low _reflns_shell.d_res_low	30.000	30.000	1.450
High resolution limit [Å] _reflns.d_resolution_high _reflns_shell.d_res_high	1.400	3.020	1.400
Rmerge _reflns.pdbx_Rmerge_I_obs _reflns_shell.Rmerge_I_obs	0.046	0.041	0.238
Rmeas	-	-	-
Rpim	-	-	-
Total number of observations	-	-	-
Total number unique _reflns.number_obs _reflns_shell.number_unique_all	29824	3113	2950
<I/σ(I)> _reflns.pdbx_netI_over_sigmaI	17.00	-	-
Completeness [%] _reflns.percent_possible_obs _reflns_shell.percent_possible_all	99.9	100.0	98.9
Multiplicity	-	-	-
CC(1/2)	-	-	-

Refinement
PDB entry ID _entry.id	3BY8
Deposition date _pdbx_database_status.recvd_initial_deposition_date	2008-01-15
Resolution _refine.ls_d_res_low _refine.ls_d_res_high	28.2 - 1.450 Å
Rwork/Rfree _refine.ls_R_factor_R_work _refine.ls_R_factor_R_free	0.2190 / 0.2320
Structure solution method _refine.pdbx_method_to_determine_struct	MAD