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

Data quality metrics extracted from 2ay0.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 2AY0 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	ALS BEAMLINE 4.2.2
Synchrotron site _diffrn_source.pdbx_synchrotron_site	ALS
Beamline _diffrn_source.pdbx_synchrotron_beamline	4.2.2
Temperature [K] _diffrn.ambient_temp	173
Detector technology _diffrn_detector.detector	CCD
Collection date _diffrn_detector.pdbx_collection_date	2004-12-08
Detector _diffrn_detector.type	CUSTOM-MADE
Wavelength(s) [Å] _diffrn_source.pdbx_wavelength_list	0.987121, 0.979553, 0.979144
Software
Data collection _software.classification	Blu-Ice
Data scaling _software.classification	d*TREK (9.2LDz; May 7 2004; Pflugrath, J.W.; jwp@RigakuMSC.com)
Phasing #1 _software.classification	SOLVE (2.06; 28-Dec-2003; Tom Terwilliger; terwilliger@LANL.gov)
Phasing #2 _software.classification	RESOLVE (2.06; 02-Jan-2004; Terwilliger, T. C; terwilliger@LANL.gov)
Refinement _software.classification	REFMAC (Murshudov, G.N.; ccp4@dl.ac.uk)
General information
Spacegroup name _symmetry.space_group_name_H-M	C 1 2 1
Unit cell parameters _cell.length_{a,b,c} _cell.angle_{alpha,beta,gamma}	72.070 91.494 69.606 90.00 119.21 90.00
Wavelength _diffrn_radiation_wavelength.wavelength	0.98712 0.97955 0.97914 Å

Data quality metrics	Overall	InnerShell	OuterShell
Low resolution limit [Å] _reflns.d_resolution_low _reflns_shell.d_res_low	60.750	36.530	2.070
High resolution limit [Å] _reflns.d_resolution_high _reflns_shell.d_res_high	2.000	4.310	2.000
Rmerge _reflns.pdbx_Rmerge_I_obs _reflns_shell.Rmerge_I_obs	0.079	0.060	0.520
Rmeas	-	-	-
Rpim	-	-	-
Total number of observations	-	-	-
Total number unique _reflns.number_obs	26606	-	-
<I/σ(I)> _reflns.pdbx_netI_over_sigmaI _reflns_shell.meanI_over_sigI_obs	12.50	26.40	3.70
Completeness [%] _reflns.percent_possible_obs	100.0	-	-
Multiplicity _reflns.pdbx_redundancy	7.5	-	-
CC(1/2)	-	-	-

Refinement
PDB entry ID _entry.id	2AY0
Deposition date _pdbx_database_status.recvd_initial_deposition_date	2005-09-06
Resolution _refine.ls_d_res_low _refine.ls_d_res_high	60.8 - 2.100 Å
Rwork/Rfree _refine.ls_R_factor_R_work _refine.ls_R_factor_R_free	0.2040 / 0.2418
Structure solution method _refine.pdbx_method_to_determine_struct	MAD