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

Data quality metrics extracted from 3li9.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 3LI9 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 X4A
Synchrotron site _diffrn_source.pdbx_synchrotron_site	NSLS
Beamline _diffrn_source.pdbx_synchrotron_beamline	X4A
Temperature [K] _diffrn.ambient_temp	100
Detector technology _diffrn_detector.detector	CCD
Collection date _diffrn_detector.pdbx_collection_date	2006-08-02
Wavelength(s) [Å] _diffrn_source.pdbx_wavelength_list	0.97903, 0.97936, 0.97174
Software
Data reduction _software.classification	DENZO (Zbyszek Otwinowski; hkl@hkl-xray.com)
Data scaling _software.classification	SCALEPACK (Zbyszek Otwinowski; hkl@hkl-xray.com)
Phasing _software.classification	SOLVE (Tom Terwilliger; terwilliger@LANL.gov)
Refinement _software.classification	REFMAC (5.5.0066; Garib N. Murshudov; garib@ysbl.york.ac.uk)
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}	67.283 88.495 99.177 90.0 90.0 90.0
Wavelength _diffrn_radiation_wavelength.wavelength	0.97903 0.97936 0.97174 Å

Data quality metrics	Overall	InnerShell	OuterShell
Low resolution limit [Å] _reflns.d_resolution_low _reflns_shell.d_res_low	20.000	20.000	1.760
High resolution limit [Å] _reflns.d_resolution_high _reflns_shell.d_res_high	1.700	3.660	1.700
Rmerge _reflns.pdbx_Rmerge_I_obs _reflns_shell.Rmerge_I_obs	0.051	0.032	0.335
Rmeas	-	-	-
Rpim	-	-	-
Total number of observations	-	-	-
Total number unique _reflns.number_obs _reflns_shell.number_unique_all	62673	6156	5885
<I/σ(I)> _reflns.pdbx_netI_over_sigmaI	16.50	-	-
Completeness [%] _reflns.percent_possible_obs _reflns_shell.percent_possible_all	98.9	96.8	93.2
Multiplicity _reflns.pdbx_redundancy _reflns_shell.pdbx_redundancy	4.7	4.8	3.5
CC(1/2)	-	-	-

Refinement
PDB entry ID _entry.id	3LI9
Deposition date _pdbx_database_status.recvd_initial_deposition_date	2010-01-24
Resolution _refine.ls_d_res_low _refine.ls_d_res_high	19.9 - 1.700 Å
Rwork/Rfree _refine.ls_R_factor_R_work _refine.ls_R_factor_R_free	0.1810 / 0.2110
Structure solution method _refine.pdbx_method_to_determine_struct	MAD