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

Data quality metrics extracted from 1tmi.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 1TMI 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	APS BEAMLINE 8-BM
Synchrotron site _diffrn_source.pdbx_synchrotron_site	APS
Beamline _diffrn_source.pdbx_synchrotron_beamline	8-BM
Temperature [K] _diffrn.ambient_temp	110
Detector technology _diffrn_detector.detector	CCD
Collection date _diffrn_detector.pdbx_collection_date	2003-08-22
Detector _diffrn_detector.type	ADSC QUANTUM 315
Wavelength(s) [Å] _diffrn_source.pdbx_wavelength_list	0.9792,0.9793,0.9641
Software
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	H 3
Unit cell parameters _cell.length_{a,b,c} _cell.angle_{alpha,beta,gamma}	104.968 104.968 69.523 90.0 90.0 120.0
Wavelength _diffrn_radiation_wavelength.wavelength	0.97920 0.97930 0.96410 Å

Data quality metrics	Overall	OuterShell
Low resolution limit [Å] _reflns.d_resolution_low _reflns_shell.d_res_low	32.500	1.810
High resolution limit [Å] _reflns.d_resolution_high _reflns_shell.d_res_high	1.700	1.700
Rmerge _reflns.pdbx_Rsym_value _reflns_shell.pdbx_Rsym_value	0.048	0.385
Rmeas	-	-
Rpim	-	-
Total number of observations	-	-
Total number unique _reflns.number_obs	30984	-
<I/σ(I)> _reflns.pdbx_netI_over_sigmaI _reflns_shell.meanI_over_sigI_obs	30.70	4.70
Completeness [%] _reflns.percent_possible_obs _reflns_shell.percent_possible_all	98.7	100.0
Multiplicity _reflns.pdbx_redundancy _reflns_shell.pdbx_redundancy	5.7	5.6
CC(1/2)	-	-

Refinement
PDB entry ID _entry.id	1TMI
Deposition date _pdbx_database_status.recvd_initial_deposition_date	2004-06-10
Resolution _refine.ls_d_res_low _refine.ls_d_res_high	32.5 - 1.700 Å
Rwork/Rfree _refine.ls_R_factor_R_work _refine.ls_R_factor_R_free	0.1460 / 0.1820
Structure solution method _refine.pdbx_method_to_determine_struct	MAD