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

Data quality metrics extracted from 4pco.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 4PCO 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 BL7-1
Synchrotron site _diffrn_source.pdbx_synchrotron_site	SSRL
Beamline _diffrn_source.pdbx_synchrotron_beamline	BL7-1
Temperature [K] _diffrn.ambient_temp	100
Detector technology _diffrn_detector.detector	CCD
Collection date _diffrn_detector.pdbx_collection_date	2013-06-11
Detector _diffrn_detector.type	ADSC QUANTUM 315r
Wavelength(s) [Å] _diffrn_source.pdbx_wavelength_list	0.9795, 1.3624, 1.6053, 1.6068
Software
Data collection _software.classification	Blu-Ice
Data scaling _software.classification	SCALA
Phasing #1 _software.classification	SHELX
Phasing #2 _software.classification	SHELX
Phasing #3 _software.classification	SHELXD
Model building _software.classification	Coot
Refinement _software.classification	PHENIX (1.9_1678)
General information
Spacegroup name _symmetry.space_group_name_H-M	C 1 2 1
Unit cell parameters _cell.length_{a,b,c} _cell.angle_{alpha,beta,gamma}	36.616 43.224 83.256 90.00 102.48 90.00
Wavelength _diffrn_radiation_wavelength.wavelength	0.97950 1.36240 1.60530 1.60680 Å

Data quality metrics	Overall	InnerShell	OuterShell
Low resolution limit [Å] _reflns.d_resolution_low _reflns_shell.d_res_low	81.289	27.521	1.390
High resolution limit [Å] _reflns.d_resolution_high _reflns_shell.d_res_high	1.320	4.170	1.320
Rmerge _reflns.pdbx_Rsym_value _reflns_shell.Rmerge_I_obs	0.060	0.045	0.667
Rmeas _reflns.pdbx_Rrim_I_all	0.070	-	-
Rpim _reflns.pdbx_Rpim_I_all _reflns_shell.pdbx_Rpim_I_all	0.023	0.017	0.289
Total number of observations _reflns.pdbx_number_measured_all _reflns_shell.number_measured_all	236794	10406	31195
Total number unique _reflns.number_obs _reflns_shell.number_unique_all	29968	993	4325
<I/σ(I)> _reflns.pdbx_netI_over_sigmaI _reflns_shell.meanI_over_sigI_obs	18.20	8.70	1.20
Completeness [%] _reflns.percent_possible_obs _reflns_shell.percent_possible_all	100.0	99.8	100.0
Multiplicity _reflns.pdbx_redundancy _reflns_shell.pdbx_redundancy	7.9	10.5	7.2
CC(1/2)	-	-	-

Refinement
PDB entry ID _entry.id	4PCO
Deposition date _pdbx_database_status.recvd_initial_deposition_date	2014-04-15
Resolution _refine.ls_d_res_low _refine.ls_d_res_high	27.5 - 1.320 Å
Rwork/Rfree _refine.ls_R_factor_R_work _refine.ls_R_factor_R_free	0.1552 / 0.1835
Structure solution method _refine.pdbx_method_to_determine_struct	MAD