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

Data quality metrics extracted from 3akf.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 3AKF 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	PHOTON FACTORY BEAMLINE BL-6A
Synchrotron site _diffrn_source.pdbx_synchrotron_site	Photon Factory
Beamline _diffrn_source.pdbx_synchrotron_beamline	BL-6A
Temperature [K] _diffrn.ambient_temp	95
Detector technology _diffrn_detector.detector	CCD
Collection date _diffrn_detector.pdbx_collection_date	2007-05-23
Detector _diffrn_detector.type	ADSC QUANTUM 4r
Wavelength(s) [Å] _diffrn_source.pdbx_wavelength_list	0.978, 0.97934, 0.97966, 0.98400, 0.96400
Software
Data collection _software.classification	SERGUI
Data reduction _software.classification	HKL-2000
Data scaling _software.classification	SCALEPACK
Phasing _software.classification	SOLVE
Refinement _software.classification	REFMAC (5.5.0072)
General information
Spacegroup name _symmetry.space_group_name_H-M	P 21 21 21
Unit cell parameters _cell.length_{a,b,c} _cell.angle_{alpha,beta,gamma}	40.961 91.481 135.451 90.0 90.0 90.0
Wavelength _diffrn_radiation_wavelength.wavelength	0.97800 0.97934 0.97966 0.98400 0.96400 Å

Data quality metrics	Overall	OuterShell
Low resolution limit [Å] _reflns.d_resolution_low _reflns_shell.d_res_low	75.810	2.280
High resolution limit [Å] _reflns.d_resolution_high _reflns_shell.d_res_high	2.200	2.200
Rmerge _reflns.pdbx_Rmerge_I_obs _reflns_shell.Rmerge_I_obs	0.081	0.285
Rmeas	-	-
Rpim	-	-
Total number of observations	-	-
Total number unique _reflns.number_obs _reflns_shell.number_unique_all	26313	2601
<I/σ(I)> _reflns.pdbx_netI_over_sigmaI _reflns_shell.meanI_over_sigI_obs	44.40	3.10
Completeness [%] _reflns.percent_possible_obs _reflns_shell.percent_possible_all	97.5	97.5
Multiplicity _reflns.pdbx_redundancy _reflns_shell.pdbx_redundancy	7.0	7.2
CC(1/2)	-	-

Refinement
PDB entry ID _entry.id	3AKF
Deposition date _pdbx_database_status.recvd_initial_deposition_date	2010-07-14
Resolution _refine.ls_d_res_low _refine.ls_d_res_high	75.8 - 2.200 Å
Rwork/Rfree _refine.ls_R_factor_R_work _refine.ls_R_factor_R_free	0.2075 / 0.2536
Structure solution method _refine.pdbx_method_to_determine_struct	MAD