| Experiment | |
|---|---|
Method _exptl.method | X-RAY DIFFRACTION |
Experimental protocol _diffrn_radiation.pdbx_diffrn_protocol | SINGLE WAVELENGTH |
Source type _diffrn_source.source | SYNCHROTRON |
Source details _diffrn_source.type | LURE BEAMLINE DW21B |
Synchrotron site _diffrn_source.pdbx_synchrotron_site | LURE |
Beamline _diffrn_source.pdbx_synchrotron_beamline | DW21B |
Temperature [K] _diffrn.ambient_temp | 100.00 |
Detector technology _diffrn_detector.detector | IMAGE PLATE |
Collection date _diffrn_detector.pdbx_collection_date | 1997-11-01 |
Detector _diffrn_detector.type | MARRESEARCH |
| Software | |
Data reduction _software.classification | MOSFLM |
Data scaling _software.classification | CCP4 (SCALA) |
Phasing _software.classification | SHARP |
Refinement _software.classification | SHELXL-96 |
| 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} | 42.89 29.98 46.57 90.00 95.98 90.00 |
Wavelength _diffrn_radiation_wavelength.wavelength | 1.07110 Å |
| Data quality metrics | Overall | OuterShell |
|---|---|---|
Low resolution limit [Å] _reflns.d_resolution_low _reflns_shell.d_res_low | 46.130 | 1.720 |
High resolution limit [Å] _reflns.d_resolution_high _reflns_shell.d_res_high | 1.630 | 1.630 |
Rmerge _reflns.pdbx_Rmerge_I_obs _reflns_shell.Rmerge_I_obs | 0.037 | 0.063 |
| Rmeas | - | - |
| Rpim | - | - |
| Total number of observations | - | - |
Total number unique _reflns.number_obs | 7353 | - |
<I/σ(I)> _reflns.pdbx_netI_over_sigmaI _reflns_shell.meanI_over_sigI_obs | 6.00 | 12.00 |
Completeness [%] _reflns.percent_possible_obs _reflns_shell.percent_possible_all | 93.1 | 91.0 |
Multiplicity _reflns.pdbx_redundancy _reflns_shell.pdbx_redundancy | 3.5 | 3.1 |
| CC(1/2) | - | - |
| Refinement | |
|---|---|
PDB entry ID _entry.id | 1A2E |
Deposition date _pdbx_database_status.recvd_initial_deposition_date | 1998-01-05 |
Resolution _refine.ls_d_res_low _refine.ls_d_res_high | 20.0 - 1.630 Å |
R _refine.ls_R_factor_obs | 0.1692 WARNING: neither Rwork nor Rfree given |
Structure solution method _refine.pdbx_method_to_determine_struct | MAD |