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

Data quality metrics extracted from 3dm7.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 3DM7 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	NSLS BEAMLINE X6A
Synchrotron site _diffrn_source.pdbx_synchrotron_site	NSLS
Beamline _diffrn_source.pdbx_synchrotron_beamline	X6A
Temperature [K] _diffrn.ambient_temp	100
Detector technology _diffrn_detector.detector	CCD
Collection date _diffrn_detector.pdbx_collection_date	2007-10-13
Detector _diffrn_detector.type	ADSC QUANTUM 210
Wavelength(s) [Å] _diffrn_source.pdbx_wavelength_list	0.9789,0.9791,0.9537
Software
Data collection _software.classification	Blu-Ice
Data reduction _software.classification	HKL-2000
Data scaling _software.classification	SCALEPACK
Phasing _software.classification	SOLVE
Refinement _software.classification	CNS (1.1)
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}	79.010 89.658 94.069 90.0 90.0 90.0
Wavelength _diffrn_radiation_wavelength.wavelength	0.97890 0.97910 0.95370 Å

Data quality metrics	Overall	OuterShell
Low resolution limit [Å] _reflns.d_resolution_low _reflns_shell.d_res_low	50.000	2.070
High resolution limit [Å] _reflns.d_resolution_high _reflns_shell.d_res_high	2.000	2.000
Rmerge _reflns.pdbx_Rsym_value _reflns_shell.pdbx_Rsym_value	0.096	0.414
Rmeas	-	-
Rpim	-	-
Total number of observations	-	-
Total number unique _reflns.number_obs	45182	-
<I/σ(I)> _reflns.pdbx_netI_over_sigmaI _reflns_shell.meanI_over_sigI_obs	24.40	5.48
Completeness [%] _reflns.percent_possible_obs _reflns_shell.percent_possible_all	99.1	95.9
Multiplicity _reflns.pdbx_redundancy _reflns_shell.pdbx_redundancy	13.8	11.0
CC(1/2)	-	-

Refinement
PDB entry ID _entry.id	3DM7
Deposition date _pdbx_database_status.recvd_initial_deposition_date	2008-06-30
Resolution _refine.ls_d_res_low _refine.ls_d_res_high	50.0 - 2.000 Å
Rwork/Rfree _refine.ls_R_factor_R_work _refine.ls_R_factor_R_free	0.2090 / 0.2400
Structure solution method _refine.pdbx_method_to_determine_struct	MAD