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

Data quality metrics extracted from 1q15.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 1Q15 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 BL9-1
Synchrotron site _diffrn_source.pdbx_synchrotron_site	SSRL
Beamline _diffrn_source.pdbx_synchrotron_beamline	BL9-1
Temperature [K] _diffrn.ambient_temp	100
Detector technology _diffrn_detector.detector	CCD
Collection date _diffrn_detector.pdbx_collection_date	2003-01-26
Detector _diffrn_detector.type	ADSC QUANTUM 315
Wavelength(s) [Å] _diffrn_source.pdbx_wavelength_list	0.9789,0.9417,0.9793
Software
Data reduction _software.classification	MOSFLM
Data scaling _software.classification	CCP4 (SCALA)
Phasing _software.classification	SOLVE
Refinement _software.classification	CNS (1.1; 1998; Axel T. Brunger; axel.brunger@yale.edu)
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}	61.101 180.388 96.633 90.00 97.46 90.00
Wavelength _diffrn_radiation_wavelength.wavelength	0.97890 0.94170 0.97930 Å

Data quality metrics	Overall	OuterShell
Low resolution limit [Å] _reflns.d_resolution_low _reflns_shell.d_res_low	24.220	2.420
High resolution limit [Å] _reflns.d_resolution_high _reflns_shell.d_res_high	2.300	2.300
Rmerge _reflns.pdbx_Rsym_value _reflns_shell.pdbx_Rsym_value	0.091	0.311
Rmeas	-	-
Rpim	-	-
Total number of observations	-	-
Total number unique _reflns.number_obs	91582	-
<I/σ(I)> _reflns.pdbx_netI_over_sigmaI _reflns_shell.meanI_over_sigI_obs	7.40	2.30
Completeness [%] _reflns.percent_possible_obs _reflns_shell.percent_possible_all	99.6	99.9
Multiplicity	-	-
CC(1/2)	-	-

Refinement
PDB entry ID _entry.id	1Q15
Deposition date _pdbx_database_status.recvd_initial_deposition_date	2003-07-18
Resolution _refine.ls_d_res_low _refine.ls_d_res_high	20.0 - 2.300 Å
Rwork/Rfree _refine.ls_R_factor_R_work _refine.ls_R_factor_R_free	0.2030 / 0.2490
Structure solution method _refine.pdbx_method_to_determine_struct	MAD
Starting model _refine.pdbx_starting_model	de novo