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

Data quality metrics extracted from 6eym.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 6EYM at RCSB, PDBe, PDBj

Experiment
Method _exptl.method	X-RAY DIFFRACTION
Method _exptl.method	NEUTRON DIFFRACTION
Experimental protocol _diffrn_radiation.pdbx_diffrn_protocol	LAUE
Source type _diffrn_source.source	SPALLATION SOURCE
Source details _diffrn_source.type	ORNL Spallation Neutron Source BEAMLINE MANDI
Synchrotron site _diffrn_source.pdbx_synchrotron_site	ORNL Spallation Neutron Source
Beamline _diffrn_source.pdbx_synchrotron_beamline	MANDI
Temperature [K] _diffrn.ambient_temp	298
Detector technology _diffrn_detector.detector	AREA DETECTOR
Collection date _diffrn_detector.pdbx_collection_date	2015-05-15
Detector _diffrn_detector.type	ORNL ANGER CAMERA
Wavelength(s) [Å] _diffrn_source.pdbx_wavelength_list	2.0-4.0
Software
Data reduction #1 _software.classification	LAUEGEN
Data reduction #2 _software.classification	Mantid
Data scaling #1 _software.classification	LSCALE
Data scaling #2 _software.classification	SCALA
Data scaling #3 _software.classification	XPREP
Phasing _software.classification	PHENIX
Refinement _software.classification	PHENIX (1.12_2829: ???)
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}	37.01 58.36 63.82 90.0 90.0 90.0
Wavelength _diffrn_radiation_wavelength.wavelength	1.00000 3.35000 4.35000 2.00000 4.00000 Å

Data quality metrics	Overall	InnerShell	OuterShell
Low resolution limit [Å] _reflns.d_resolution_low _reflns_shell.d_res_low	40.000	1.800	1.100
High resolution limit [Å] _reflns.d_resolution_high _reflns_shell.d_res_high	1.070	1.700	1.070
Rmerge _reflns.pdbx_Rmerge_I_obs _reflns_shell.Rmerge_I_obs	0.032	0.334	0.817
Rmeas	-	-	-
Rpim _reflns.pdbx_Rpim_I_all _reflns_shell.pdbx_Rpim_I_all	0.052	0.076	0.139
Total number of observations	-	-	-
Total number unique _reflns.number_obs _reflns_shell.number_unique_obs	61354	1490	2172
<I/σ(I)> _reflns.pdbx_netI_over_sigmaI _reflns_shell.meanI_over_sigI_obs	24.70	3.90	2.10
Completeness [%] _reflns.percent_possible_obs _reflns_shell.percent_possible_all	99.4	87.9	96.8
Multiplicity _reflns.pdbx_redundancy _reflns_shell.pdbx_redundancy	6.6	4.9	4.9
CC(1/2) _reflns.pdbx_CC_half _reflns_shell.pdbx_CC_half	1.000	-	0.772

Refinement
PDB entry ID _entry.id	6EYM
Deposition date _pdbx_database_status.recvd_initial_deposition_date	2017-11-13
Resolution _refine.ls_d_res_low _refine.ls_d_res_high	32.0 - 1.100 Å
Rwork/Rfree _refine.ls_R_factor_R_work _refine.ls_R_factor_R_free	0.1070 / 0.1250
Structure solution method _refine.pdbx_method_to_determine_struct	FOURIER SYNTHESIS
Starting model _refine.pdbx_starting_model	3ZSJ