Experiment | |
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Method _exptl.method | X-RAY DIFFRACTION The method used in the experiment. |
Source type _diffrn_source.source | SEALED TUBE The general class of the radiation source. |
Source details _diffrn_source.type | OTHER The make, model or name of the source of radiation. |
Temperature [K] _diffrn.ambient_temp | 293 The mean temperature in kelvins at which the intensities were |
Detector technology _diffrn_detector.detector | DIFFRACTOMETER The general class of the radiation detector. |
Detector _diffrn_detector.type | ENRAF-NONIUS FAST The make, model or name of the detector device used. |
Software | |
Data reduction _software.classification | CAD4 The classification of the program according to its |
Data scaling _software.classification | CAD4 The classification of the program according to its |
Phasing _software.classification | X-PLOR The classification of the program according to its |
Model building _software.classification | X-PLOR The classification of the program according to its |
Refinement _software.classification | X-PLOR The classification of the program according to its |
General information | |
Spacegroup name _symmetry.space_group_name_H-M | C 2 2 21 Hermann-Mauguin space-group symbol. Note that the |
Unit cell parameters _cell.length_{a,b,c} _cell.angle_{alpha,beta,gamma} | 30.4 Unit-cell length a corresponding to the structure reported in 42.1 Unit-cell length b corresponding to the structure reported in 81.4 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 | 1.54180 ÅThe radiation wavelength in angstroms. |
Data quality metrics | Overall | OuterShell |
---|---|---|
Low resolution limit [Å] _reflns.d_resolution_low _reflns_shell.d_res_low | 40.825 The largest value in angstroms for the interplanar spacings | 1.860 The highest value in angstroms for the interplanar spacings |
High resolution limit [Å] _reflns.d_resolution_high _reflns_shell.d_res_high | 1.800 The smallest value in angstroms for the interplanar spacings | 1.800 The smallest value in angstroms for the interplanar spacings |
Rmerge | - | - |
Rmeas | - | - |
Rpim | - | - |
Total number of observations | - | - |
Total number unique _reflns.number_obs | 5103 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 | 12.40 The mean of the ratio of the intensities to their | 2.48 The ratio of the mean of the intensities of the reflections |
Completeness [%] _reflns.percent_possible_obs _reflns_shell.percent_possible_all | 99.9 The percentage of geometrically possible reflections represented | 99.6 The percentage of geometrically possible reflections represented |
Multiplicity _reflns.pdbx_redundancy _reflns_shell.pdbx_redundancy | 1.0 Overall redundancy for this data set. | 1.0 Redundancy for the current shell. |
CC(1/2) | - | - |
Refinement | |
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PDB entry ID _entry.id | 1B6Q |
Deposition date _pdbx_database_status.recvd_initial_deposition_date | 1999-01-16 |
Resolution _refine.ls_d_res_low _refine.ls_d_res_high | 40.8 - 1.800 Å |
Rwork/Rfree _refine.ls_R_factor_R_work _refine.ls_R_factor_R_free | 0.1890 / 0.2400 |
Structure solution method _refine.pdbx_method_to_determine_struct | MOLECULAR REPLACEMENT |
Starting model (for MR) _refine.pdbx_starting_model | POLY-ALANINE MODEL FROM PDB ENTRY 1ROP |