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

Data quality metrics extracted from 3mx1.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 3MX1 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	ALS BEAMLINE 5.0.2
Synchrotron site _diffrn_source.pdbx_synchrotron_site	ALS
Beamline _diffrn_source.pdbx_synchrotron_beamline	5.0.2
Temperature [K] _diffrn.ambient_temp	110
Detector technology _diffrn_detector.detector	CCD
Collection date _diffrn_detector.pdbx_collection_date	2009-10-28
Detector _diffrn_detector.type	ADSC QUANTUM 315
Wavelength(s) [Å] _diffrn_source.pdbx_wavelength_list	0.9801, 0.9802, 0.975
Software
Data collection _software.classification	ADSC (Quantum)
Data reduction _software.classification	HKL-2000
Data scaling _software.classification	SCALEPACK
Phasing _software.classification	PHENIX
Model building _software.classification	PHENIX
Refinement _software.classification	REFMAC (5.5.0088)
General information
Spacegroup name _symmetry.space_group_name_H-M	C 2 2 21
Unit cell parameters _cell.length_{a,b,c} _cell.angle_{alpha,beta,gamma}	87.906 90.074 88.850 90.0 90.0 90.0
Wavelength _diffrn_radiation_wavelength.wavelength	1.00000 0.98010 0.98020 0.97500 Å

Data quality metrics	Overall	OuterShell
Low resolution limit [Å] _reflns.d_resolution_low _reflns_shell.d_res_low	62.910	2.358
High resolution limit [Å] _reflns.d_resolution_high _reflns_shell.d_res_high	2.300	2.300
Rmerge _reflns.pdbx_Rmerge_I_obs _reflns_shell.Rmerge_I_obs	0.079	0.311
Rmeas	-	-
Rpim	-	-
Total number of observations	-	-
Total number unique _reflns.number_obs	15078	-
<I/σ(I)> _reflns.pdbx_netI_over_sigmaI _reflns_shell.meanI_over_sigI_obs	18.35	4.20
Completeness [%] _reflns.percent_possible_obs _reflns_shell.percent_possible_all	98.8	94.2
Multiplicity _reflns.pdbx_redundancy _reflns_shell.pdbx_redundancy	4.9	4.5
CC(1/2)	-	-

Refinement
PDB entry ID _entry.id	3MX1
Deposition date _pdbx_database_status.recvd_initial_deposition_date	2010-05-06
Resolution _refine.ls_d_res_low _refine.ls_d_res_high	50.0 - 2.300 Å
Rwork/Rfree _refine.ls_R_factor_R_work _refine.ls_R_factor_R_free	0.1829 / 0.2278
Structure solution method _refine.pdbx_method_to_determine_struct	MAD
Starting model _refine.pdbx_starting_model	Phase information by PHENIX