| 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 | BESSY BEAMLINE 14.1 |
Synchrotron site _diffrn_source.pdbx_synchrotron_site | BESSY |
Beamline _diffrn_source.pdbx_synchrotron_beamline | 14.1 |
Temperature [K] _diffrn.ambient_temp | 100 |
Detector technology _diffrn_detector.detector | CCD |
Collection date _diffrn_detector.pdbx_collection_date | 2003-12-12 |
Detector _diffrn_detector.type | MARRESEARCH |
| Software | |
Data reduction _software.classification | XDS |
Data scaling _software.classification | XDS |
Phasing _software.classification | SHELXD |
Refinement _software.classification | SHELXL-97 |
| General information | |
Spacegroup name _symmetry.space_group_name_H-M | P 1 |
Unit cell parameters _cell.length_{a,b,c} _cell.angle_{alpha,beta,gamma} | 33.488 36.386 37.511 65.64 68.35 69.88 |
Wavelength _diffrn_radiation_wavelength.wavelength | 0.90000 Å |
| Data quality metrics | Overall | OuterShell |
|---|---|---|
Low resolution limit [Å] _reflns.d_resolution_low _reflns_shell.d_res_low | 26.020 | 1.100 |
High resolution limit [Å] _reflns.d_resolution_high _reflns_shell.d_res_high | 1.000 | 1.000 |
Rmerge _reflns.pdbx_Rmerge_I_obs _reflns_shell.Rmerge_I_obs | 0.100 | 0.500 |
| Rmeas | - | - |
| Rpim | - | - |
| Total number of observations | - | - |
Total number unique _reflns.number_obs | 355145 | - |
<I/σ(I)> _reflns.pdbx_netI_over_sigmaI _reflns_shell.meanI_over_sigI_obs | 9.49 | 3.35 |
Completeness [%] _reflns.percent_possible_obs _reflns_shell.percent_possible_all | 96.2 | 92.1 |
Multiplicity _reflns.pdbx_redundancy _reflns_shell.pdbx_redundancy | 4.5 | 3.6 |
| CC(1/2) | - | - |
| Refinement | |
|---|---|
PDB entry ID _entry.id | 1W3M |
Deposition date _pdbx_database_status.recvd_initial_deposition_date | 2004-07-16 |
Resolution _refine.ls_d_res_low _refine.ls_d_res_high | 99.0 - 1.000 Å |
R _refine.ls_R_factor_obs | 0.1374 WARNING: no Rwork given |
Rfree _refine.ls_R_factor_R_free | 0.1711 |
Structure solution method _refine.pdbx_method_to_determine_struct | DIRECT METHODS |