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

Data quality metrics extracted from 2g40.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 2G40 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	2006-01-12
Detector _diffrn_detector.type	ADSC QUANTUM 315
Wavelength(s) [Å] _diffrn_source.pdbx_wavelength_list	0.918381, 0.979310, 0.978359
Software
Data reduction _software.classification	XDS
Data scaling _software.classification	XSCALE (Wolfgang Kabsch)
Phasing _software.classification	SHARP
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 43 21 2
Unit cell parameters _cell.length_{a,b,c} _cell.angle_{alpha,beta,gamma}	53.41 53.41 118.31 90.0 90.0 90.0
Wavelength _diffrn_radiation_wavelength.wavelength	1.00000 0.91838 0.97931 0.97836 Å

Data quality metrics	Overall	InnerShell	OuterShell
Low resolution limit [Å] _reflns.d_resolution_low _reflns_shell.d_res_low	27.280	27.280	1.760
High resolution limit [Å] _reflns.d_resolution_high _reflns_shell.d_res_high	1.700	2.900	1.700
Rmerge _reflns.pdbx_Rmerge_I_obs _reflns_shell.Rmerge_I_obs	0.067	0.057	0.498
Rmeas	-	-	-
Rpim	-	-	-
Total number of observations _reflns_shell.number_measured_obs	-	34301	13288
Total number unique _reflns.number_obs _reflns_shell.number_unique_obs	19674	3636	3373
<I/σ(I)> _reflns.pdbx_netI_over_sigmaI _reflns_shell.meanI_over_sigI_obs	18.38	37.20	2.80
Completeness [%] _reflns.percent_possible_obs _reflns_shell.percent_possible_all	98.3	99.9	94.7
Multiplicity	-	-	-
CC(1/2)	-	-	-

Refinement
PDB entry ID _entry.id	2G40
Deposition date _pdbx_database_status.recvd_initial_deposition_date	2006-02-21
Resolution _refine.ls_d_res_low _refine.ls_d_res_high	27.3 - 1.700 Å
Rwork/Rfree _refine.ls_R_factor_R_work _refine.ls_R_factor_R_free	0.1780 / 0.2200
Structure solution method _refine.pdbx_method_to_determine_struct	MAD