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

Data quality metrics extracted from 2a6b.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 2A6B 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	SSRL BEAMLINE BL1-5
Synchrotron site _diffrn_source.pdbx_synchrotron_site	SSRL
Beamline _diffrn_source.pdbx_synchrotron_beamline	BL1-5
Temperature [K] _diffrn.ambient_temp	100
Detector technology _diffrn_detector.detector	CCD
Collection date _diffrn_detector.pdbx_collection_date	2005-05-05
Detector _diffrn_detector.type	ADSC QUANTUM 4
Wavelength(s) [Å] _diffrn_source.pdbx_wavelength_list	0.918381, 0.978455, 0.978964, 1.033150
Software
Data reduction _software.classification	MOSFLM
Data scaling #1 _software.classification	SCALA (Phil Evans; pre@mrc-lmb.cam.ac.uk)
Data scaling #2 _software.classification	CCP4 (SCALA)
Phasing _software.classification	SOLVE
Refinement _software.classification	REFMAC (5.2.0005; Murshudov, G.N.; ccp4@dl.ac.uk)
General information
Spacegroup name _symmetry.space_group_name_H-M	P 4 21 2
Unit cell parameters _cell.length_{a,b,c} _cell.angle_{alpha,beta,gamma}	119.908 119.908 47.105 90.0 90.0 90.0
Wavelength _diffrn_radiation_wavelength.wavelength	1.00000 0.91838 0.97845 0.97896 1.03315 Å

Data quality metrics	Overall	InnerShell	OuterShell
Low resolution limit [Å] _reflns.d_resolution_low _reflns_shell.d_res_low	29.980	29.980	1.740
High resolution limit [Å] _reflns.d_resolution_high _reflns_shell.d_res_high	1.700	7.600	1.700
Rmerge _reflns.pdbx_Rmerge_I_obs _reflns_shell.Rmerge_I_obs	0.089	0.068	0.513
Rmeas	-	-	-
Rpim	-	-	-
Total number of observations _reflns_shell.number_measured_obs	-	506	2808
Total number unique _reflns.number_obs	38398	-	-
<I/σ(I)> _reflns.pdbx_netI_over_sigmaI _reflns_shell.meanI_over_sigI_obs	4.40	7.20	1.30
Completeness [%] _reflns.percent_possible_obs	100.0	-	-
Multiplicity _reflns.pdbx_redundancy _reflns_shell.pdbx_redundancy	9.4	7.3	9.6
CC(1/2)	-	-	-

Refinement
PDB entry ID _entry.id	2A6B
Deposition date _pdbx_database_status.recvd_initial_deposition_date	2005-07-02
Resolution _refine.ls_d_res_low _refine.ls_d_res_high	30.0 - 1.700 Å
Rwork/Rfree _refine.ls_R_factor_R_work _refine.ls_R_factor_R_free	0.1550 / 0.1750
Structure solution method _refine.pdbx_method_to_determine_struct	MAD