| 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 | MPG/DESY, HAMBURG BEAMLINE BW6 |
Synchrotron site _diffrn_source.pdbx_synchrotron_site | MPG/DESY, HAMBURG |
Beamline _diffrn_source.pdbx_synchrotron_beamline | BW6 |
Temperature [K] _diffrn.ambient_temp | 100 |
Detector technology _diffrn_detector.detector | CCD |
Collection date _diffrn_detector.pdbx_collection_date | 2006-05-20 |
Detector _diffrn_detector.type | MARRESEARCH |
Wavelength(s) [Å] _diffrn_source.pdbx_wavelength_list | 1.05 |
| Software | |
Data collection _software.classification | MAR345 (CCD) |
Data reduction _software.classification | MOSFLM |
Data scaling _software.classification | CCP4 (SCALA) |
Phasing #1 _software.classification | SHELXD |
Phasing #2 _software.classification | SHARP |
Phasing #3 _software.classification | MLPHARE |
Phasing #4 _software.classification | DM |
Model building #1 _software.classification | NCSREF |
Model building #2 _software.classification | ARP/wARP |
Refinement _software.classification | REFMAC (5.1.24) |
| General information | |
Spacegroup name _symmetry.space_group_name_H-M | P 41 21 2 |
Unit cell parameters _cell.length_{a,b,c} _cell.angle_{alpha,beta,gamma} | 68.176 68.176 127.207 90.0 90.0 90.0 |
Wavelength _diffrn_radiation_wavelength.wavelength | 1.05000 Å |
| Data quality metrics | Overall | OuterShell |
|---|---|---|
Low resolution limit [Å] _reflns.d_resolution_low _reflns_shell.d_res_low | 30.000 | 1.690 |
High resolution limit [Å] _reflns.d_resolution_high _reflns_shell.d_res_high | 1.600 | 1.600 |
Rmerge _reflns.pdbx_Rsym_value _reflns_shell.pdbx_Rsym_value | 0.070 | 0.250 |
| Rmeas | - | - |
| Rpim | - | - |
| Total number of observations | - | - |
Total number unique _reflns.number_obs _reflns_shell.number_unique_all | 40038 | 5737 |
<I/σ(I)> _reflns.pdbx_netI_over_sigmaI _reflns_shell.meanI_over_sigI_obs | 4.00 | 3.10 |
Completeness [%] _reflns.percent_possible_obs _reflns_shell.percent_possible_all | 99.2 | 99.4 |
Multiplicity _reflns.pdbx_redundancy _reflns_shell.pdbx_redundancy | 5.8 | 4.3 |
| CC(1/2) | - | - |
| Refinement | |
|---|---|
PDB entry ID _entry.id | 2ODH |
Deposition date _pdbx_database_status.recvd_initial_deposition_date | 2006-12-22 |
Resolution _refine.ls_d_res_low _refine.ls_d_res_high | 29.6 - 1.600 Å |
Rwork/Rfree _refine.ls_R_factor_R_work _refine.ls_R_factor_R_free | 0.2030 / 0.2150 |
Structure solution method _refine.pdbx_method_to_determine_struct | MAD |