Experiment | |
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Method _exptl.method | NEUTRON DIFFRACTION The method used in the experiment. |
Experimental protocol _diffrn_radiation.pdbx_diffrn_protocol | LAUE SINGLE WAVELENGTH, LAUE, or MAD. |
Source type _diffrn_source.source | NUCLEAR REACTOR The general class of the radiation source. |
Source details _diffrn_source.type | LANSCE BEAMLINE PCS The make, model or name of the source of radiation. |
Synchrotron site _diffrn_source.pdbx_synchrotron_site | LANSCE Synchrotron site. |
Beamline _diffrn_source.pdbx_synchrotron_beamline | PCS Synchrotron beamline. |
Temperature [K] _diffrn.ambient_temp | 290.0 The mean temperature in kelvins at which the intensities were |
Detector technology _diffrn_detector.detector | AREA DETECTOR The general class of the radiation detector. |
Collection date _diffrn_detector.pdbx_collection_date | 2011-10-10 The date of data collection. |
Detector _diffrn_detector.type | HE3 POSITION SENSITIVE DETECTOR The make, model or name of the detector device used. |
Wavelength(s) [Å] _diffrn_source.pdbx_wavelength_list | 0.7 - 6.0 Comma separated list of wavelengths or wavelength range. |
Software | |
Data collection _software.classification | PCS (home software) The classification of the program according to its |
Data reduction _software.classification | d*TREK The classification of the program according to its |
Data scaling _software.classification | LAUENORM The classification of the program according to its |
Phasing _software.classification | CNS The classification of the program according to its |
Refinement #1 _software.classification | CNS The classification of the program according to its |
Refinement #2 _software.classification | nCNS The classification of the program according to its |
Refinement #3 _software.classification | SHELX The classification of the program according to its |
General information | |
Spacegroup name _symmetry.space_group_name_H-M | P 1 21 1 Hermann-Mauguin space-group symbol. Note that the |
Unit cell parameters _cell.length_{a,b,c} _cell.angle_{alpha,beta,gamma} | 22.795 Unit-cell length a corresponding to the structure reported in 18.826 Unit-cell length b corresponding to the structure reported in 41.042 Unit-cell length c corresponding to the structure reported in 90.00 Unit-cell angle alpha of the reported structure in degrees. 90.89 Unit-cell angle beta of the reported structure in degrees. 90.00 Unit-cell angle gamma of the reported structure in degrees. |
Wavelength _diffrn_radiation_wavelength.wavelength | 0.70000 The radiation wavelength in angstroms. 6.00000 ÅThe radiation wavelength in angstroms. |
Data quality metrics | Overall | OuterShell |
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Low resolution limit [Å] _reflns.d_resolution_low _reflns_shell.d_res_low | 15.180 The largest value in angstroms for the interplanar spacings | 1.160 The highest value in angstroms for the interplanar spacings |
High resolution limit [Å] _reflns.d_resolution_high _reflns_shell.d_res_high | 1.100 The smallest value in angstroms for the interplanar spacings | 1.100 The smallest value in angstroms for the interplanar spacings |
Rmerge _reflns.pdbx_Rmerge_I_obs _reflns_shell.Rmerge_I_obs | 0.231 The R value for merging intensities satisfying the observed | 0.303 The value of Rmerge(I) for reflections classified as 'observed' |
Rmeas | - | - |
Rpim | - | - |
Total number of observations | - | - |
Total number unique _reflns.number_obs | 11122 The number of reflections in the REFLN list (not the DIFFRN_REFLN | - |
<I/σ(I)> _reflns.pdbx_netI_over_sigmaI _reflns_shell.meanI_over_sigI_obs | 5.50 The mean of the ratio of the intensities to their | 1.80 The ratio of the mean of the intensities of the reflections |
Completeness [%] _reflns.percent_possible_obs _reflns_shell.percent_possible_all | 78.8 The percentage of geometrically possible reflections represented | 65.8 The percentage of geometrically possible reflections represented |
Multiplicity _reflns.pdbx_redundancy _reflns_shell.pdbx_redundancy | 2.8 Overall redundancy for this data set. | 2.0 Redundancy for the current shell. |
CC(1/2) | - | - |
Refinement | |
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PDB entry ID _entry.id | 4FC1 |
Deposition date _pdbx_database_status.recvd_initial_deposition_date | 2012-05-23 |
Resolution _refine.ls_d_res_low _refine.ls_d_res_high | 10.0 - 1.100 Å |
R _refine.ls_R_factor_obs | 0.2110 WARNING: no Rwork given |
Rfree _refine.ls_R_factor_R_free | 0.2530 |
Structure solution method _refine.pdbx_method_to_determine_struct | MOLECULAR REPLACEMENT |
Starting model (for MR) _refine.pdbx_starting_model | WARNING: no starting model (for MR) given |