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

Data quality metrics extracted from 3es1.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 3ES1 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 BL9-2
Synchrotron site _diffrn_source.pdbx_synchrotron_site	SSRL
Beamline _diffrn_source.pdbx_synchrotron_beamline	BL9-2
Temperature [K] _diffrn.ambient_temp	100
Detector technology _diffrn_detector.detector	CCD
Collection date _diffrn_detector.pdbx_collection_date	2008-08-11
Detector _diffrn_detector.type	MARMOSAIC 325 mm CCD
Wavelength(s) [Å] _diffrn_source.pdbx_wavelength_list	0.92522,0.97932,0.97879
Software
Data reduction _software.classification	XDS
Data scaling _software.classification	XSCALE (Wolfgang Kabsch)
Phasing #1 _software.classification	SHELX (George M. Sheldrick; gsheldr@shelx.uni-ac.gwdg.de)
Phasing #2 _software.classification	SHARP
Model building _software.classification	MolProbity (3beta29; D.C. & J.S. Richardson lab; molprobity@kinemage.biochem.duke.edu)
Refinement #1 _software.classification	REFMAC (5.4.0067; Garib N. Murshudov; garib@ysbl.york.ac.uk)
Refinement #2 _software.classification	PHENIX (P.D. Adams; PDAdams@lbl.gov)
General information
Spacegroup name _symmetry.space_group_name_H-M	P 64 2 2
Unit cell parameters _cell.length_{a,b,c} _cell.angle_{alpha,beta,gamma}	78.33 78.33 107.32 90.0 90.0 120.0
Wavelength _diffrn_radiation_wavelength.wavelength	0.92522 0.97932 0.97879 Å

Data quality metrics	Overall	InnerShell	OuterShell
Low resolution limit [Å] _reflns.d_resolution_low _reflns_shell.d_res_low	28.665	28.665	1.980
High resolution limit [Å] _reflns.d_resolution_high _reflns_shell.d_res_high	1.910	4.100	1.910
Rmerge _reflns.pdbx_Rmerge_I_obs _reflns_shell.Rmerge_I_obs	0.147	0.011	0.011
Rmeas	-	-	-
Rpim	-	-	-
Total number of observations _reflns_shell.number_measured_obs	-	22589	22127
Total number unique _reflns.number_obs _reflns_shell.number_unique_obs	15326	2872	2830
<I/σ(I)> _reflns.pdbx_netI_over_sigmaI _reflns_shell.meanI_over_sigI_obs	13.43	44.00	2.10
Completeness [%] _reflns.percent_possible_obs _reflns_shell.percent_possible_all	98.0	98.2	97.4
Multiplicity	-	-	-
CC(1/2)	-	-	-

Refinement
PDB entry ID _entry.id	3ES1
Deposition date _pdbx_database_status.recvd_initial_deposition_date	2008-10-03
Resolution _refine.ls_d_res_low _refine.ls_d_res_high	28.7 - 1.910 Å
Rwork/Rfree _refine.ls_R_factor_R_work _refine.ls_R_factor_R_free	0.1700 / 0.2050
Structure solution method _refine.pdbx_method_to_determine_struct	MAD