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

Data quality metrics extracted from 4hh8.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 4HH8 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	BESSY BEAMLINE 14.1
Synchrotron site _diffrn_source.pdbx_synchrotron_site	BESSY
Beamline _diffrn_source.pdbx_synchrotron_beamline	14.1
Temperature [K] _diffrn.ambient_temp	100
Detector technology _diffrn_detector.detector	CCD
Collection date _diffrn_detector.pdbx_collection_date	2009-12-15
Detector _diffrn_detector.type	MARMOSAIC 225 mm CCD
Wavelength(s) [Å] _diffrn_source.pdbx_wavelength_list	0.97973,0.97985,0.96863,0.99188
Software
Data collection _software.classification	MAR345dtb
Data reduction _software.classification	MOSFLM (Andrew G.W. Leslie; andrew@mrc-lmb.cam.ac.uk)
Data scaling _software.classification	SCALA (3.3.9; 2008/10/21; Phil R. Evans; pre@mrc-lmb.cam.ac.uk)
Phasing _software.classification	Auto-Rickshaw
Refinement _software.classification	REFMAC (Garib N. Murshudov; garib@ysbl.york.ac.uk)
General information
Spacegroup name _symmetry.space_group_name_H-M	P 21 21 2
Unit cell parameters _cell.length_{a,b,c} _cell.angle_{alpha,beta,gamma}	73.18 101.02 44.31 90.0 90.0 90.0
Wavelength _diffrn_radiation_wavelength.wavelength	0.97973 0.97985 0.96863 0.99188 Å

Data quality metrics	Overall	InnerShell	OuterShell
Low resolution limit [Å] _reflns.d_resolution_low _reflns_shell.d_res_low	59.264	37.903	2.420
High resolution limit [Å] _reflns.d_resolution_high _reflns_shell.d_res_high	2.300	7.270	2.300
Rmerge _reflns.pdbx_Rsym_value _reflns_shell.Rmerge_I_obs	0.059	0.025	0.301
Rmeas	-	-	-
Rpim	-	-	-
Total number of observations _reflns_shell.number_measured_all	-	3215	15391
Total number unique _reflns.number_obs _reflns_shell.number_unique_all	15058	528	2130
<I/σ(I)> _reflns.pdbx_netI_over_sigmaI _reflns_shell.meanI_over_sigI_obs	16.70	24.50	2.50
Completeness [%] _reflns.percent_possible_obs _reflns_shell.percent_possible_all	99.3	96.9	99.1
Multiplicity _reflns.pdbx_redundancy _reflns_shell.pdbx_redundancy	7.1	6.1	7.2
CC(1/2)	-	-	-

Refinement
PDB entry ID _entry.id	4HH8
Deposition date _pdbx_database_status.recvd_initial_deposition_date	2012-10-09
Resolution _refine.ls_d_res_low _refine.ls_d_res_high	59.3 - 2.300 Å
Rwork/Rfree _refine.ls_R_factor_R_work _refine.ls_R_factor_R_free	0.2256 / 0.2784
Structure solution method _refine.pdbx_method_to_determine_struct	MAD