Experiment | |
---|---|
Method _exptl.method | X-RAY DIFFRACTION The method used in the experiment. |
Experimental protocol _diffrn_radiation.pdbx_diffrn_protocol | MAD SINGLE WAVELENGTH, LAUE, or MAD. |
Source type _diffrn_source.source | SYNCHROTRON The general class of the radiation source. |
Source details _diffrn_source.type | NSLS BEAMLINE X12B The make, model or name of the source of radiation. |
Synchrotron site _diffrn_source.pdbx_synchrotron_site | NSLS Synchrotron site. |
Beamline _diffrn_source.pdbx_synchrotron_beamline | X12B Synchrotron beamline. |
Temperature [K] _diffrn.ambient_temp | 100 The mean temperature in kelvins at which the intensities were |
Detector technology _diffrn_detector.detector | CCD The general class of the radiation detector. |
Collection date _diffrn_detector.pdbx_collection_date | 2003-10-23 The date of data collection. |
Detector _diffrn_detector.type | ADSC QUANTUM 4 The make, model or name of the detector device used. |
Wavelength(s) [Å] _diffrn_source.pdbx_wavelength_list | 0.97956,0.97944,0.96805,0.97954,0.97948,0.99530 Comma separated list of wavelengths or wavelength range. |
Software | |
Data reduction _software.classification | DENZO The classification of the program according to its |
Data scaling _software.classification | SCALEPACK The classification of the program according to its |
Phasing _software.classification | SHARP The classification of the program according to its |
Refinement _software.classification | CNS The classification of the program according to its |
General information | |
Spacegroup name _symmetry.space_group_name_H-M | P 21 21 2 Hermann-Mauguin space-group symbol. Note that the |
Unit cell parameters _cell.length_{a,b,c} _cell.angle_{alpha,beta,gamma} | 68.047 Unit-cell length a corresponding to the structure reported in 88.329 Unit-cell length b corresponding to the structure reported in 47.299 Unit-cell length c corresponding to the structure reported in 90.0 Unit-cell angle alpha of the reported structure in degrees. 90.0 Unit-cell angle beta of the reported structure in degrees. 90.0 Unit-cell angle gamma of the reported structure in degrees. |
Wavelength _diffrn_radiation_wavelength.wavelength | 0.97956 The radiation wavelength in angstroms. 0.97944 The radiation wavelength in angstroms. 0.96805 The radiation wavelength in angstroms. 0.97954 The radiation wavelength in angstroms. 0.97948 The radiation wavelength in angstroms. 0.99530 ÅThe radiation wavelength in angstroms. |
Data quality metrics | Overall | OuterShell |
---|---|---|
Low resolution limit [Å] _reflns.d_resolution_low _reflns_shell.d_res_low | 20.000 The largest value in angstroms for the interplanar spacings | 2.420 The highest value in angstroms for the interplanar spacings |
High resolution limit [Å] _reflns.d_resolution_high _reflns_shell.d_res_high | 2.350 The smallest value in angstroms for the interplanar spacings | 2.350 The smallest value in angstroms for the interplanar spacings |
Rmerge _reflns.pdbx_Rsym_value _reflns_shell.pdbx_Rsym_value | 0.059 The R sym value as a decimal number. | 0.372 R sym value in percent. |
Rmeas | - | - |
Rpim | - | - |
Total number of observations | - | - |
Total number unique _reflns.number_obs | 11599 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 | 23.30 The mean of the ratio of the intensities to their | 2.00 The ratio of the mean of the intensities of the reflections |
Completeness [%] _reflns.percent_possible_obs _reflns_shell.percent_possible_all | 93.7 The percentage of geometrically possible reflections represented | 74.5 The percentage of geometrically possible reflections represented |
Multiplicity _reflns.pdbx_redundancy _reflns_shell.pdbx_redundancy | 4.0 Overall redundancy for this data set. | 4.0 Redundancy for the current shell. |
CC(1/2) | - | - |
Refinement | |
---|---|
PDB entry ID _entry.id | 1TXU |
Deposition date _pdbx_database_status.recvd_initial_deposition_date | 2004-07-06 |
Resolution _refine.ls_d_res_low _refine.ls_d_res_high | 20.0 - 2.350 Å |
Rwork/Rfree _refine.ls_R_factor_R_work _refine.ls_R_factor_R_free | 0.2270 / 0.2690 |
Structure solution method _refine.pdbx_method_to_determine_struct | MAD |