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

Data quality metrics extracted from 3bal.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 3BAL 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	EMBL/DESY, HAMBURG BEAMLINE BW7A
Synchrotron site _diffrn_source.pdbx_synchrotron_site	EMBL/DESY, HAMBURG
Beamline _diffrn_source.pdbx_synchrotron_beamline	BW7A
Temperature [K] _diffrn.ambient_temp	100
Detector technology _diffrn_detector.detector	CCD
Collection date _diffrn_detector.pdbx_collection_date	2001-06-24
Detector _diffrn_detector.type	MAR CCD 165 mm
Wavelength(s) [Å] _diffrn_source.pdbx_wavelength_list	1.0000, 1.2847, 1.2840
Software
Data collection _software.classification	MAR345
Data reduction #1 _software.classification	DENZO (Zbyszek Otwinowski; zbyszek@mix.swmed.edu)
Data reduction #2 _software.classification	HKL-2000
Data scaling #1 _software.classification	SCALEPACK (Zbyszek Otwinowski; zbyszek@mix.swmed.edu)
Data scaling #2 _software.classification	HKL-2000
Phasing #1 _software.classification	SOLVE (1.18; 07-Oct-2000; Tom Terwilliger; terwilliger@LANL.gov)
Phasing #2 _software.classification	RESOLVE (1.05; 24-Jan-2001; Terwilliger, T. C; terwilliger@LANL.gov)
Refinement _software.classification	CNS (1.1; Axel T. Brunger; axel.brunger@yale.edu)
General information
Spacegroup name _symmetry.space_group_name_H-M	P 1
Unit cell parameters _cell.length_{a,b,c} _cell.angle_{alpha,beta,gamma}	43.20 57.20 62.93 69.85 74.32 69.71
Wavelength _diffrn_radiation_wavelength.wavelength	0.80330 1.00000 1.28470 1.28400 Å

Data quality metrics	Overall	OuterShell
Low resolution limit [Å] _reflns.d_resolution_low _reflns_shell.d_res_low	25.000	2.000
High resolution limit [Å] _reflns.d_resolution_high _reflns_shell.d_res_high	1.950	1.950
Rmerge _reflns.pdbx_Rmerge_I_obs _reflns_shell.Rmerge_I_obs	0.036	0.113
Rmeas	-	-
Rpim	-	-
Total number of observations	-	-
Total number unique _reflns.number_obs _reflns_shell.number_unique_all	37241	2245
<I/σ(I)> _reflns.pdbx_netI_over_sigmaI	16.10	-
Completeness [%] _reflns.percent_possible_obs _reflns_shell.percent_possible_all	97.8	88.2
Multiplicity	-	-
CC(1/2)	-	-

Refinement
PDB entry ID _entry.id	3BAL
Deposition date _pdbx_database_status.recvd_initial_deposition_date	2007-11-08
Resolution _refine.ls_d_res_low _refine.ls_d_res_high	25.0 - 1.950 Å
Rwork/Rfree _refine.ls_R_factor_R_work _refine.ls_R_factor_R_free	0.1830 / 0.2280
Structure solution method _refine.pdbx_method_to_determine_struct	MAD