| 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 ID14-4 |
Synchrotron site _diffrn_source.pdbx_synchrotron_site | ESRF |
Beamline _diffrn_source.pdbx_synchrotron_beamline | ID14-4 |
Temperature [K] _diffrn.ambient_temp | 100 |
Detector technology _diffrn_detector.detector | CCD |
Collection date _diffrn_detector.pdbx_collection_date | 2011-11-22 |
Detector _diffrn_detector.type | ADSC QUANTUM 315r |
Wavelength(s) [Å] _diffrn_source.pdbx_wavelength_list | 0.93939 |
| Software | |
Data collection _software.classification | DNA |
Data reduction _software.classification | XDS |
Data scaling _software.classification | XSCALE (Wolfgang Kabsch) |
Phasing _software.classification | PHENIX |
Refinement #1 _software.classification | SHELX (George M. Sheldrick; gsheldr@shelx.uni-ac.gwdg.de) |
Refinement #2 _software.classification | SHELXL |
| 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} | 113.67 85.98 73.00 90.0 125.3 90.0 |
Wavelength _diffrn_radiation_wavelength.wavelength | 0.93939 Å |
| Data quality metrics | Overall | InnerShell | OuterShell |
|---|---|---|---|
Low resolution limit [Å] _reflns.d_resolution_low _reflns_shell.d_res_low | 30.000 | 50.000 | 1.030 |
High resolution limit [Å] _reflns.d_resolution_high _reflns_shell.d_res_high | 0.970 | 10.000 | 0.970 |
Rmerge _reflns.pdbx_Rmerge_I_obs _reflns_shell.Rmerge_I_obs | 0.052 | 0.024 | 0.365 |
| Rmeas | - | - | - |
| Rpim | - | - | - |
Total number of observations _reflns_shell.number_measured_obs | - | 779 | 113709 |
Total number unique _reflns.number_obs _reflns_shell.number_unique_obs | 301825 | 184 | 39389 |
<I/σ(I)> _reflns.pdbx_netI_over_sigmaI _reflns_shell.meanI_over_sigI_obs | 14.98 | 47.12 | 3.55 |
Completeness [%] _reflns.percent_possible_obs _reflns_shell.percent_possible_all | 91.4 | 54.1 | 71.0 |
Multiplicity _reflns.pdbx_redundancy | 3.9 | - | - |
| CC(1/2) | - | - | - |
| Refinement | |
|---|---|
PDB entry ID _entry.id | 4KXV |
Deposition date _pdbx_database_status.recvd_initial_deposition_date | 2013-05-28 |
Resolution _refine.ls_d_res_low _refine.ls_d_res_high | 30.0 - 0.970 Å |
Rwork/Rfree _refine.ls_R_factor_R_work _refine.ls_R_factor_R_free | 0.0944 / 0.1144 |
Structure solution method _refine.pdbx_method_to_determine_struct | FOURIER SYNTHESIS |
Starting model _refine.pdbx_starting_model | PDB ENTRY 3MOS |