| 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 | EMBL/DESY, HAMBURG BEAMLINE X13 |
Synchrotron site _diffrn_source.pdbx_synchrotron_site | EMBL/DESY, HAMBURG |
Beamline _diffrn_source.pdbx_synchrotron_beamline | X13 |
Temperature [K] _diffrn.ambient_temp | 100 |
Detector technology _diffrn_detector.detector | CCD |
Collection date _diffrn_detector.pdbx_collection_date | 2011-12-19 |
Detector _diffrn_detector.type | MAR CCD 165 mm |
Wavelength(s) [Å] _diffrn_source.pdbx_wavelength_list | 0.8123 |
| Software | |
Data reduction _software.classification | HKL-3000 |
Data scaling _software.classification | HKL-3000 |
Phasing _software.classification | MOLREP (6.0) |
Model building _software.classification | Coot |
Refinement _software.classification | REFMAC (5.3.0037) |
| General information | |
Spacegroup name _symmetry.space_group_name_H-M | P 21 21 21 |
Unit cell parameters _cell.length_{a,b,c} _cell.angle_{alpha,beta,gamma} | 46.729 68.490 81.055 90.0 90.0 90.0 |
Wavelength _diffrn_radiation_wavelength.wavelength | 0.81230 Å |
| Data quality metrics | Overall | InnerShell | OuterShell |
|---|---|---|---|
Low resolution limit [Å] _reflns.d_resolution_low _reflns_shell.d_res_low | 50.000 | 50.000 | 1.630 |
High resolution limit [Å] _reflns.d_resolution_high _reflns_shell.d_res_high | 1.570 | 3.380 | 1.570 |
Rmerge _reflns.pdbx_Rmerge_I_obs _reflns_shell.Rmerge_I_obs | 0.094 | 0.063 | 0.285 |
| Rmeas | - | - | - |
| Rpim | - | - | - |
Total number of observations _reflns.pdbx_number_measured_all | 251483 | - | - |
Total number unique _reflns.number_obs _reflns_shell.number_unique_all | 36500 | 3876 | 3111 |
<I/σ(I)> _reflns.pdbx_netI_over_sigmaI | 6.50 | - | - |
Completeness [%] _reflns.percent_possible_obs _reflns_shell.percent_possible_all | 98.3 | 98.1 | 85.2 |
Multiplicity _reflns.pdbx_redundancy _reflns_shell.pdbx_redundancy | 6.9 | 6.7 | 5.4 |
| CC(1/2) | - | - | - |
| Refinement | |
|---|---|
PDB entry ID _entry.id | 4WDQ |
Deposition date _pdbx_database_status.recvd_initial_deposition_date | 2014-09-09 |
Resolution _refine.ls_d_res_low _refine.ls_d_res_high | 40.5 - 1.580 Å |
Rwork/Rfree _refine.ls_R_factor_R_work _refine.ls_R_factor_R_free | 0.1596 / 0.2057 |
Structure solution method _refine.pdbx_method_to_determine_struct | MOLECULAR REPLACEMENT |
Starting model (for MR) _refine.pdbx_starting_model | 1CV2 |