| 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 | 2011-11-22 |
Detector _diffrn_detector.type | MARMOSAIC 225 mm CCD |
Wavelength(s) [Å] _diffrn_source.pdbx_wavelength_list | 0.9841 |
| 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 | P 1 21 1 |
Unit cell parameters _cell.length_{a,b,c} _cell.angle_{alpha,beta,gamma} | 73.15 86.05 92.73 90.00 94.12 90.00 |
Wavelength _diffrn_radiation_wavelength.wavelength | 0.98410 Å |
| Data quality metrics | Overall | InnerShell | OuterShell |
|---|---|---|---|
Low resolution limit [Å] _reflns.d_resolution_low _reflns_shell.d_res_low | 30.000 | 50.000 | 1.360 |
High resolution limit [Å] _reflns.d_resolution_high _reflns_shell.d_res_high | 1.260 | 17.000 | 1.260 |
Rmerge _reflns.pdbx_Rmerge_I_obs _reflns_shell.Rmerge_I_obs | 0.066 | 0.015 | 0.599 |
| Rmeas | - | - | - |
| Rpim | - | - | - |
Total number of observations _reflns_shell.number_measured_obs | - | 277 | 193974 |
Total number unique _reflns.number_obs _reflns_shell.number_unique_obs | 307778 | 110 | 62957 |
<I/σ(I)> _reflns.pdbx_netI_over_sigmaI _reflns_shell.meanI_over_sigI_obs | 13.07 | 34.14 | 2.25 |
Completeness [%] _reflns.percent_possible_obs _reflns_shell.percent_possible_all | 99.6 | 80.3 | 99.7 |
Multiplicity _reflns.pdbx_redundancy | 3.1 | - | - |
| CC(1/2) | - | - | - |
| Refinement | |
|---|---|
PDB entry ID _entry.id | 4KXY |
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 - 1.260 Å |
Rwork/Rfree _refine.ls_R_factor_R_work _refine.ls_R_factor_R_free | 0.1538 / 0.2038 |
Structure solution method _refine.pdbx_method_to_determine_struct | FOURIER SYNTHESIS |
Starting model _refine.pdbx_starting_model | PDB ENTRY 3MOS |