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

Data quality metrics extracted from 3pet.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 3PET 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
Detector technology _diffrn_detector.detector	CCD
Collection date _diffrn_detector.pdbx_collection_date	2010-04-08
Detector _diffrn_detector.type	MARMOSAIC 325 mm CCD
Wavelength(s) [Å] _diffrn_source.pdbx_wavelength_list	0.97954, 0.91837, 0.97917
Software
Data processing _software.classification	XSCALE (Wolfgang Kabsch)
Data reduction _software.classification	XDS
Data scaling _software.classification	XSCALE
Phasing #1 _software.classification	SHELX (George M. Sheldrick; gsheldr@shelx.uni-ac.gwdg.de)
Phasing #2 _software.classification	SHARP (Eric de La Fortelle; sharp-develop@globalphasing.com)
Phasing #3 _software.classification	SHELXD
Phasing #4 _software.classification	autoSHARP
Refinement #1 _software.classification	BUSTER-TNT (BUSTER 2.8.0; Gerard Bricogne; buster-develop@GlobalPhasing.com)
Refinement #2 _software.classification	BUSTER (2.8.0)
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}	38.59 60.70 205.11 90.0 90.0 90.0
Wavelength _diffrn_radiation_wavelength.wavelength	0.97893 0.97954 0.91837 0.97917 Å

Data quality metrics	Overall	InnerShell	OuterShell
Low resolution limit [Å] _reflns.d_resolution_low _reflns_shell.d_res_low	45.392	45.392	2.140
High resolution limit [Å] _reflns.d_resolution_high _reflns_shell.d_res_high	2.070	4.440	2.070
Rmerge _reflns.pdbx_Rmerge_I_obs _reflns_shell.Rmerge_I_obs	0.153	0.048	0.814
Rmeas	-	-	-
Rpim	-	-	-
Total number of observations _reflns_shell.number_measured_obs	-	27320	25278
Total number unique _reflns.number_obs _reflns_shell.number_unique_obs	30470	5776	5397
<I/σ(I)> _reflns.pdbx_netI_over_sigmaI _reflns_shell.meanI_over_sigI_obs	8.85	23.40	2.20
Completeness [%] _reflns.percent_possible_obs _reflns_shell.percent_possible_all	100.0	99.8	100.0
Multiplicity	-	-	-
CC(1/2)	-	-	-

Refinement
PDB entry ID _entry.id	3PET
Deposition date _pdbx_database_status.recvd_initial_deposition_date	2010-10-27
Resolution _refine.ls_d_res_low _refine.ls_d_res_high	45.4 - 2.070 Å
Rwork/Rfree _refine.ls_R_factor_R_work _refine.ls_R_factor_R_free	0.1758 / 0.2102
Structure solution method _refine.pdbx_method_to_determine_struct	MAD