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

Data quality metrics extracted from 3h16.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 3H16 at RCSB, PDBe, PDBj

Experiment
Method _exptl.method	X-RAY DIFFRACTION
Experimental protocol _diffrn_radiation.pdbx_diffrn_protocol	SINGLE WAVELENGTH
Source type _diffrn_source.source	SYNCHROTRON
Source details _diffrn_source.type	SSRL BEAMLINE BL9-2
Synchrotron site _diffrn_source.pdbx_synchrotron_site	SSRL
Beamline _diffrn_source.pdbx_synchrotron_beamline	BL9-2
Temperature [K] _diffrn.ambient_temp	98
Collection date _diffrn_detector.pdbx_collection_date	2008-08-05
Wavelength(s) [Å] _diffrn_source.pdbx_wavelength_list	0.979
Software
Data collection _software.classification	HKL-2000
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
Refinement _software.classification	CNS (Axel T. Brunger; axel.brunger@yale.edu)
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}	80.78 85.61 89.62 90.0 90.0 90.0
Wavelength _diffrn_radiation_wavelength.wavelength	0.97900 0.98000 0.85500 Å

Data quality metrics	Overall	InnerShell	OuterShell
Low resolution limit [Å] _reflns.d_resolution_low _reflns_shell.d_res_low	50.000	50.000	2.590
High resolution limit [Å] _reflns.d_resolution_high _reflns_shell.d_res_high	2.500	5.380	2.500
Rmerge _reflns.pdbx_Rmerge_I_obs _reflns_shell.Rmerge_I_obs	0.060	0.028	0.192
Rmeas	-	-	-
Rpim	-	-	-
Total number of observations	-	-	-
Total number unique _reflns.number_obs	20938	-	-
<I/σ(I)> _reflns.pdbx_netI_over_sigmaI	23.71	-	-
Completeness [%] _reflns.percent_possible_obs _reflns_shell.percent_possible_all	95.4	99.7	78.8
Multiplicity _reflns.pdbx_redundancy _reflns_shell.pdbx_redundancy	3.9	3.8	3.5
CC(1/2)	-	-	-

Refinement
PDB entry ID _entry.id	3H16
Deposition date _pdbx_database_status.recvd_initial_deposition_date	2009-04-11
Resolution _refine.ls_d_res_low _refine.ls_d_res_high	8.0 - 2.500 Å
Rwork/Rfree _refine.ls_R_factor_R_work _refine.ls_R_factor_R_free	0.1920 / 0.2430
Structure solution method _refine.pdbx_method_to_determine_struct	MAD