| Experiment | |
|---|---|
Method _exptl.method | X-RAY DIFFRACTION |
Experimental protocol _diffrn_radiation.pdbx_diffrn_protocol | SINGLE WAVELENGTH |
Source type _diffrn_source.source | SEALED TUBE |
Source details _diffrn_source.type | OXFORD DIFFRACTION ENHANCE ULTRA |
Temperature [K] _diffrn.ambient_temp | 100 |
Detector technology _diffrn_detector.detector | CCD |
Collection date _diffrn_detector.pdbx_collection_date | 2013-05-06 |
Detector _diffrn_detector.type | OXFORD ONYX CCD |
Wavelength(s) [Å] _diffrn_source.pdbx_wavelength_list | 1.542 |
| Software | |
Data reduction _software.classification | XDS |
Data scaling #1 _software.classification | XSCALE (Wolfgang Kabsch) |
Data scaling #2 _software.classification | XDS |
Refinement _software.classification | REFMAC (Garib N. Murshudov; garib@ysbl.york.ac.uk) |
| 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} | 42.210 41.186 71.956 90.00 104.19 90.00 |
Wavelength _diffrn_radiation_wavelength.wavelength | 1.54200 Å |
| Data quality metrics | Overall | InnerShell | OuterShell |
|---|---|---|---|
Low resolution limit [Å] _reflns.d_resolution_low _reflns_shell.d_res_low | 29.029 | 29.029 | 1.750 |
High resolution limit [Å] _reflns.d_resolution_high _reflns_shell.d_res_high | 1.650 | 4.890 | 1.650 |
Rmerge _reflns.pdbx_Rmerge_I_obs _reflns_shell.Rmerge_I_obs | 0.048 | 0.022 | 0.362 |
| Rmeas | - | - | - |
| Rpim | - | - | - |
Total number of observations _reflns_shell.number_measured_obs | - | 5817 | 8330 |
Total number unique _reflns.number_obs _reflns_shell.number_unique_obs | 28318 | 1177 | 4039 |
<I/σ(I)> _reflns.pdbx_netI_over_sigmaI _reflns_shell.meanI_over_sigI_obs | 18.97 | 54.61 | 2.22 |
Completeness [%] _reflns.percent_possible_obs _reflns_shell.percent_possible_all | 97.5 | 99.2 | 87.3 |
| Multiplicity | - | - | - |
| CC(1/2) | - | - | - |
| Refinement | |
|---|---|
PDB entry ID _entry.id | 4KUY |
Deposition date _pdbx_database_status.recvd_initial_deposition_date | 2013-05-22 |
Resolution _refine.ls_d_res_low _refine.ls_d_res_high | 29.1 - 1.650 Å |
Rwork/Rfree _refine.ls_R_factor_R_work _refine.ls_R_factor_R_free | 0.1574 / 0.1887 |
Structure solution method _refine.pdbx_method_to_determine_struct | FOURIER SYNTHESIS |
Starting model _refine.pdbx_starting_model | 3P58 |