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

Data quality metrics extracted from 3bje.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 3BJE 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	2007-03-28
Detector _diffrn_detector.type	MARMOSAIC 325 mm CCD
Wavelength(s) [Å] _diffrn_source.pdbx_wavelength_list	0.91724, 0.97910, 0.91160
Software
Data collection _software.classification	Blu-Ice (01-Nov-2002; McPhillips TM, McPhillips SE, Chiu HJ, Cohen AE, Deacon AM, Ellis PJ, Garman E, Gonzalez A, Sauter NK, Phizackerley RP, Soltis SM, Kuhn P)
Data reduction #1 _software.classification	DENZO (Zbyszek Otwinowski; zbyszek@mix.swmed.edu)
Data reduction #2 _software.classification	HKL-2000
Data scaling #1 _software.classification	SCALEPACK (Zbyszek Otwinowski; zbyszek@mix.swmed.edu)
Data scaling #2 _software.classification	HKL-2000
Phasing #1 _software.classification	SOLVE (2.10; 8-Jun-2005; Tom Terwilliger; terwilliger@LANL.gov)
Phasing #2 _software.classification	RESOLVE (2.10; 09-Aug-2005; Terwilliger, T. C; terwilliger@LANL.gov)
Refinement _software.classification	REFMAC (refmac_5.2.0019; 24/04/2001; Murshudov, G.N.; ccp4@dl.ac.uk)
General information
Spacegroup name _symmetry.space_group_name_H-M	P 1 21 1
Unit cell parameters _cell.length_{a,b,c} _cell.angle_{alpha,beta,gamma}	63.015 95.387 63.483 90.00 105.91 90.00
Wavelength _diffrn_radiation_wavelength.wavelength	0.91724 0.97910 0.91160 Å

Data quality metrics	Overall	OuterShell
Low resolution limit [Å] _reflns.d_resolution_low _reflns_shell.d_res_low	40.000	1.500
High resolution limit [Å] _reflns.d_resolution_high _reflns_shell.d_res_high	1.440	1.440
Rmerge _reflns.pdbx_Rmerge_I_obs _reflns_shell.Rmerge_I_obs	0.079	0.637
Rmeas	-	-
Rpim	-	-
Total number of observations	-	-
Total number unique _reflns.number_obs _reflns_shell.number_unique_all	123263	9430
<I/σ(I)> _reflns.pdbx_netI_over_sigmaI _reflns_shell.meanI_over_sigI_obs	8.40	1.20
Completeness [%] _reflns.percent_possible_obs _reflns_shell.percent_possible_all	95.4	73.4
Multiplicity _reflns.pdbx_redundancy _reflns_shell.pdbx_redundancy	3.4	2.4
CC(1/2)	-	-

Refinement
PDB entry ID _entry.id	3BJE
Deposition date _pdbx_database_status.recvd_initial_deposition_date	2007-12-03
Resolution _refine.ls_d_res_low _refine.ls_d_res_high	35.4 - 1.440 Å
Rwork/Rfree _refine.ls_R_factor_R_work _refine.ls_R_factor_R_free	0.1550 / 0.1840
Structure solution method _refine.pdbx_method_to_determine_struct	MAD