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

Data quality metrics extracted from 3bap.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 3BAP 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	APS BEAMLINE 23-ID-D
Synchrotron site _diffrn_source.pdbx_synchrotron_site	APS
Beamline _diffrn_source.pdbx_synchrotron_beamline	23-ID-D
Temperature [K] _diffrn.ambient_temp	100
Detector technology _diffrn_detector.detector	CCD
Collection date _diffrn_detector.pdbx_collection_date	2006-08-03
Detector _diffrn_detector.type	MARMOSAIC 300 mm CCD
Wavelength(s) [Å] _diffrn_source.pdbx_wavelength_list	0.97923, 0.97939, 0.97166
Software
Data collection _software.classification	HKL-2000
Data reduction _software.classification	HKL-2000
Data scaling _software.classification	HKL-2000
Phasing _software.classification	CNS
Refinement _software.classification	CNS (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}	80.115 80.115 72.209 90.0 90.0 120.0
Wavelength _diffrn_radiation_wavelength.wavelength	0.97923 0.97939 0.97166 Å

Data quality metrics	Overall	OuterShell
Low resolution limit [Å] _reflns.d_resolution_low _reflns_shell.d_res_low	30.000	1.890
High resolution limit [Å] _reflns.d_resolution_high _reflns_shell.d_res_high	1.820	1.820
Rmerge _reflns.pdbx_Rmerge_I_obs _reflns_shell.Rmerge_I_obs	0.086	0.052
Rmeas	-	-
Rpim	-	-
Total number of observations	-	-
Total number unique _reflns.number_obs	22805	-
<I/σ(I)> _reflns.pdbx_netI_over_sigmaI _reflns_shell.meanI_over_sigI_obs	16.09	2.20
Completeness [%] _reflns.percent_possible_obs	98.1	-
Multiplicity _reflns.pdbx_redundancy _reflns_shell.pdbx_redundancy	6.8	5.6
CC(1/2)	-	-

Refinement
PDB entry ID _entry.id	3BAP
Deposition date _pdbx_database_status.recvd_initial_deposition_date	2007-11-08
Resolution _refine.ls_d_res_low _refine.ls_d_res_high	30.0 - 1.850 Å
Rwork/Rfree _refine.ls_R_factor_R_work _refine.ls_R_factor_R_free	0.2260 / 0.2440