| 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 | ESRF BEAMLINE ID29 |
Synchrotron site _diffrn_source.pdbx_synchrotron_site | ESRF |
Beamline _diffrn_source.pdbx_synchrotron_beamline | ID29 |
Temperature [K] _diffrn.ambient_temp | 100 |
Detector technology _diffrn_detector.detector | CCD |
Collection date _diffrn_detector.pdbx_collection_date | 2009-06-10 |
Detector _diffrn_detector.type | ADSC QUANTUM 315r |
Wavelength(s) [Å] _diffrn_source.pdbx_wavelength_list | 0.9762 |
| Software | |
Data collection _software.classification | X-QUBE |
Data reduction _software.classification | DENZO |
Data scaling _software.classification | SCALEPACK |
Phasing _software.classification | SHELXS |
Refinement #1 _software.classification | REFMAC (5.8.0049) |
Refinement #2 _software.classification | PHENIX (phenix.refine: 1.8.2_1309) |
| 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} | 116.240 67.726 258.907 90.00 93.08 90.00 |
Wavelength _diffrn_radiation_wavelength.wavelength | 0.97620 Å |
| Data quality metrics | Overall |
|---|---|
Low resolution limit [Å] _reflns.d_resolution_low | 22.770 |
High resolution limit [Å] _reflns.d_resolution_high | 2.440 |
Rmerge _reflns.pdbx_Rmerge_I_obs | 0.140 |
| Rmeas | - |
| Rpim | - |
| Total number of observations | - |
Total number unique _reflns.number_obs | 72856 |
<I/σ(I)> _reflns.pdbx_netI_over_sigmaI | 24.00 |
Completeness [%] _reflns.percent_possible_obs | 97.8 |
Multiplicity _reflns.pdbx_redundancy | 7.4 |
| CC(1/2) | - |
| Refinement | |
|---|---|
PDB entry ID _entry.id | 4N2O |
Deposition date _pdbx_database_status.recvd_initial_deposition_date | 2013-10-05 |
Resolution _refine.ls_d_res_low _refine.ls_d_res_high | 22.8 - 2.442 Å |
Rwork/Rfree _refine.ls_R_factor_R_work _refine.ls_R_factor_R_free | 0.2054 / 0.2289 |
Structure solution method _refine.pdbx_method_to_determine_struct | SAD |