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

Data quality metrics extracted from 2pfx.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 2PFX 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 BL11-1
Synchrotron site _diffrn_source.pdbx_synchrotron_site	SSRL
Beamline _diffrn_source.pdbx_synchrotron_beamline	BL11-1
Temperature [K] _diffrn.ambient_temp	100.0
Detector technology _diffrn_detector.detector	CCD
Collection date _diffrn_detector.pdbx_collection_date	2007-02-01
Detector _diffrn_detector.type	MARMOSAIC 325 mm CCD
Wavelength(s) [Å] _diffrn_source.pdbx_wavelength_list	0.91837, 0.97908, 0.97929
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 #1 _software.classification	SHELX (George Sheldrick; gsheldr@shelx.uni-ac.gwdg.de)
Phasing #2 _software.classification	SHELXD
Phasing #3 _software.classification	SOLVE
Model building _software.classification	MolProbity (3beta29; D.C. & J.S. Richardson lab; molprobity@kinemage.biochem.duke.edu)
Refinement _software.classification	SHELXL-97
General information
Spacegroup name _symmetry.space_group_name_H-M	P 63
Unit cell parameters _cell.length_{a,b,c} _cell.angle_{alpha,beta,gamma}	85.069 85.069 105.616 90.0 90.0 120.0
Wavelength _diffrn_radiation_wavelength.wavelength	0.91837 0.97908 0.97929 Å

Data quality metrics	Overall	OuterShell
Low resolution limit [Å] _reflns.d_resolution_low _reflns_shell.d_res_low	27.842	1.740
High resolution limit [Å] _reflns.d_resolution_high _reflns_shell.d_res_high	1.700	1.700
Rmerge _reflns.pdbx_Rmerge_I_obs _reflns_shell.Rmerge_I_obs	0.113	0.437
Rmeas	-	-
Rpim	-	-
Total number of observations	-	-
Total number unique _reflns.number_obs	47633	-
<I/σ(I)> _reflns.pdbx_netI_over_sigmaI _reflns_shell.meanI_over_sigI_obs	5.40	1.70
Completeness [%] _reflns.percent_possible_obs _reflns_shell.percent_possible_all	100.0	100.0
Multiplicity _reflns.pdbx_redundancy _reflns_shell.pdbx_redundancy	5.6	5.5
CC(1/2)	-	-

Refinement
PDB entry ID _entry.id	2PFX
Deposition date _pdbx_database_status.recvd_initial_deposition_date	2007-04-05
Resolution _refine.ls_d_res_low _refine.ls_d_res_high	27.8 - 1.700 Å
R _refine.ls_R_factor_obs	0.1140 WARNING: no Rwork given
Rfree _refine.ls_R_factor_R_free	0.1650
Structure solution method _refine.pdbx_method_to_determine_struct	MAD