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

Data quality metrics extracted from 3nu1.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 3NU1 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	SLS BEAMLINE X06SA
Synchrotron site _diffrn_source.pdbx_synchrotron_site	SLS
Beamline _diffrn_source.pdbx_synchrotron_beamline	X06SA
Detector technology _diffrn_detector.detector	PIXEL
Collection date _diffrn_detector.pdbx_collection_date	2009-05-12
Detector _diffrn_detector.type	PSI PILATUS 6M
Wavelength(s) [Å] _diffrn_source.pdbx_wavelength_list	0.9788, 0.9184, 0.9796, 0.9794
Software
Data collection _software.classification	ADSC (Quantum)
Data processing _software.classification	XSCALE (Wolfgang Kabsch)
Data reduction _software.classification	XDS
Data scaling _software.classification	XSCALE
Phasing _software.classification	CNS
Refinement _software.classification	PHENIX (1.6.1_357; Paul D. Adams; PDAdams@lbl.gov)
General information
Spacegroup name _symmetry.space_group_name_H-M	P 61 2 2
Unit cell parameters _cell.length_{a,b,c} _cell.angle_{alpha,beta,gamma}	89.24 89.24 288.90 90.0 90.0 120.0
Wavelength _diffrn_radiation_wavelength.wavelength	0.97880 0.91840 0.97960 0.97940 Å

Data quality metrics	Overall	InnerShell	OuterShell
Low resolution limit [Å] _reflns.d_resolution_low _reflns_shell.d_res_low	30.000	30.000	2.360
High resolution limit [Å] _reflns.d_resolution_high _reflns_shell.d_res_high	2.300	10.280	2.300
Rmerge _reflns.pdbx_Rmerge_I_obs _reflns_shell.Rmerge_I_obs	0.060	0.036	1.548
Rmeas _reflns_shell.pdbx_Rrim_I_all	-	0.037	1.567
Rpim	-	-	-
Total number of observations _reflns_shell.number_measured_obs	-	13766	85237
Total number unique _reflns.number_obs _reflns_shell.number_unique_obs	31308	421	2203
<I/σ(I)> _reflns.pdbx_netI_over_sigmaI _reflns_shell.meanI_over_sigI_obs	38.49	90.20	3.10
Completeness [%] _reflns.percent_possible_obs _reflns_shell.percent_possible_all	99.7	94.2	96.9
Multiplicity	-	-	-
CC(1/2)	-	-	-

Refinement
PDB entry ID _entry.id	3NU1
Deposition date _pdbx_database_status.recvd_initial_deposition_date	2010-07-06
Resolution _refine.ls_d_res_low _refine.ls_d_res_high	29.6 - 2.500 Å
Rwork/Rfree _refine.ls_R_factor_R_work _refine.ls_R_factor_R_free	0.1956 / 0.2382
Structure solution method _refine.pdbx_method_to_determine_struct	MAD