| Experiment | |
|---|---|
Method _exptl.method | X-RAY DIFFRACTION |
Experimental protocol _diffrn_radiation.pdbx_diffrn_protocol | SAD |
Source type _diffrn_source.source | SYNCHROTRON |
Source details _diffrn_source.type | APS BEAMLINE 19-ID |
Synchrotron site _diffrn_source.pdbx_synchrotron_site | APS |
Beamline _diffrn_source.pdbx_synchrotron_beamline | 19-ID |
Temperature [K] _diffrn.ambient_temp | 100 |
Detector technology _diffrn_detector.detector | CCD |
Collection date _diffrn_detector.pdbx_collection_date | 2009-02-20 |
Detector _diffrn_detector.type | ADSC QUANTUM 315 |
Wavelength(s) [Å] _diffrn_source.pdbx_wavelength_list | 0.97935 |
| Software | |
Data collection _software.classification | HKL-3000 |
Data reduction _software.classification | HKL-3000 |
Data scaling _software.classification | HKL-3000 |
Phasing _software.classification | SHELXD |
Refinement _software.classification | REFMAC (5.5.0072) |
| General information | |
Spacegroup name _symmetry.space_group_name_H-M | P 1 21 1 |
Unit cell parameters _cell.length_{a,b,c} _cell.angle_{alpha,beta,gamma} | 101.648 119.365 121.840 90.0 96.3 90.0 |
Wavelength _diffrn_radiation_wavelength.wavelength | 0.97935 Å |
| Data quality metrics | Overall |
|---|---|
Low resolution limit [Å] _reflns.d_resolution_low | 121.100 |
High resolution limit [Å] _reflns.d_resolution_high | 2.300 |
Rmerge _reflns.pdbx_Rmerge_I_obs | 0.127 |
| Rmeas | - |
| Rpim | - |
| Total number of observations | - |
Total number unique _reflns.number_obs | 127349 |
<I/σ(I)> _reflns.pdbx_netI_over_sigmaI | 17.40 |
Completeness [%] _reflns.percent_possible_obs | 98.8 |
Multiplicity _reflns.pdbx_redundancy | 4.6 |
| CC(1/2) | - |
| Refinement | |
|---|---|
PDB entry ID _entry.id | 3N2O |
Deposition date _pdbx_database_status.recvd_initial_deposition_date | 2010-05-18 |
Resolution _refine.ls_d_res_low _refine.ls_d_res_high | 121.1 - 2.300 Å |
Rwork/Rfree _refine.ls_R_factor_R_work _refine.ls_R_factor_R_free | 0.1788 / 0.2392 |
Structure solution method _refine.pdbx_method_to_determine_struct | SAD |