| 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 | DIAMOND BEAMLINE I24 |
Synchrotron site _diffrn_source.pdbx_synchrotron_site | Diamond |
Beamline _diffrn_source.pdbx_synchrotron_beamline | I24 |
Temperature [K] _diffrn.ambient_temp | 100 |
Detector technology _diffrn_detector.detector | PIXEL |
Collection date _diffrn_detector.pdbx_collection_date | 2014-03-09 |
Detector _diffrn_detector.type | DECTRIS PILATUS3 6M |
Wavelength(s) [Å] _diffrn_source.pdbx_wavelength_list | 0.96862 |
| Software | |
Data reduction _software.classification | XDS |
Data scaling _software.classification | Aimless (0.2.17) |
Phasing _software.classification | PHASER (2.5.3) |
Refinement _software.classification | PHENIX |
| General information | |
Spacegroup name _symmetry.space_group_name_H-M | I 41 2 2 |
Unit cell parameters _cell.length_{a,b,c} _cell.angle_{alpha,beta,gamma} | 127.412 127.412 205.620 90.0 90.0 90.0 |
Wavelength _diffrn_radiation_wavelength.wavelength | 0.96862 Å |
| Data quality metrics | Overall | InnerShell | OuterShell |
|---|---|---|---|
Low resolution limit [Å] _reflns.d_resolution_low _reflns_shell.d_res_low | 102.810 | 102.810 | 2.200 |
High resolution limit [Å] _reflns.d_resolution_high _reflns_shell.d_res_high | 1.970 | 4.410 | 1.970 |
Rmerge _reflns.pdbx_Rmerge_I_obs _reflns_shell.Rmerge_I_obs | 0.163 | 0.095 | 0.689 |
Rmeas _reflns.pdbx_Rrim_I_all | 0.170 | - | - |
Rpim _reflns.pdbx_Rpim_I_all | 0.048 | - | - |
Total number of observations _reflns.pdbx_number_measured_all | 753000 | - | - |
Total number unique _reflns.number_obs | 59763 | - | - |
<I/σ(I)> _reflns.pdbx_netI_over_sigmaI | 9.50 | - | - |
Completeness [%] _reflns.percent_possible_obs _reflns_shell.percent_possible_all | 100.0 | 100.0 | 99.9 |
Multiplicity _reflns.pdbx_redundancy _reflns_shell.pdbx_redundancy | 12.6 | 11.3 | 12.9 |
CC(1/2) _reflns.pdbx_CC_half | 0.996 | - | - |
| Refinement | |
|---|---|
PDB entry ID _entry.id | 5K41 |
Deposition date _pdbx_database_status.recvd_initial_deposition_date | 2016-05-20 |
Resolution _refine.ls_d_res_low _refine.ls_d_res_high | 90.1 - 1.971 Å |
Rwork/Rfree _refine.ls_R_factor_R_work _refine.ls_R_factor_R_free | 0.1652 / 0.1911 |
Structure solution method _refine.pdbx_method_to_determine_struct | MOLECULAR REPLACEMENT |
Starting model (for MR) _refine.pdbx_starting_model | 5JIJ |