| 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 I04-1 |
Synchrotron site _diffrn_source.pdbx_synchrotron_site | Diamond |
Beamline _diffrn_source.pdbx_synchrotron_beamline | I04-1 |
Temperature [K] _diffrn.ambient_temp | 100 |
Detector technology _diffrn_detector.detector | PIXEL |
Collection date _diffrn_detector.pdbx_collection_date | 2018-07-02 |
Detector _diffrn_detector.type | DECTRIS PILATUS 6M-F |
Wavelength(s) [Å] _diffrn_source.pdbx_wavelength_list | 0.97948 |
| Software | |
Data reduction _software.classification | TRUNCATE |
Data scaling _software.classification | Aimless |
Phasing _software.classification | PHASER |
Refinement _software.classification | PHENIX |
| General information | |
Spacegroup name _symmetry.space_group_name_H-M | C 2 2 21 |
Unit cell parameters _cell.length_{a,b,c} _cell.angle_{alpha,beta,gamma} | 61.697 174.680 158.169 90.0 90.0 90.0 |
Wavelength _diffrn_radiation_wavelength.wavelength | 0.97948 Å |
| Data quality metrics | Overall | InnerShell | OuterShell |
|---|---|---|---|
Low resolution limit [Å] _reflns.d_resolution_low _reflns_shell.d_res_low | 39.540 | 39.540 | 4.310 |
High resolution limit [Å] _reflns.d_resolution_high _reflns_shell.d_res_high | 3.850 | 8.610 | 3.850 |
Rmerge _reflns.pdbx_Rmerge_I_obs _reflns_shell.Rmerge_I_obs | 0.166 | 0.063 | 1.454 |
Rmeas _reflns.pdbx_Rrim_I_all _reflns_shell.pdbx_Rrim_I_all | 0.176 | 0.066 | 1.581 |
Rpim _reflns.pdbx_Rpim_I_all _reflns_shell.pdbx_Rpim_I_all | 0.055 | 0.020 | 0.595 |
| Total number of observations | - | - | - |
Total number unique _reflns.number_obs _reflns_shell.number_unique_obs | 6467 | 821 | 1452 |
<I/σ(I)> _reflns.pdbx_netI_over_sigmaI | 8.30 | - | - |
Completeness [%] _reflns.percent_possible_obs _reflns_shell.percent_possible_all | 76.5 | 99.0 | 62.3 |
Multiplicity _reflns.pdbx_redundancy _reflns_shell.pdbx_redundancy | 8.6 | 11.0 | 5.6 |
CC(1/2) _reflns.pdbx_CC_half _reflns_shell.pdbx_CC_half | 0.997 | 0.998 | 0.623 |
| Refinement | |
|---|---|
PDB entry ID _entry.id | 6O6P |
Deposition date _pdbx_database_status.recvd_initial_deposition_date | 2019-03-07 |
Resolution _refine.ls_d_res_low _refine.ls_d_res_high | 39.1 - 3.851 Å |
Rwork/Rfree _refine.ls_R_factor_R_work _refine.ls_R_factor_R_free | 0.2875 / 0.3315 |
Structure solution method _refine.pdbx_method_to_determine_struct | MOLECULAR REPLACEMENT |
Starting model (for MR) _refine.pdbx_starting_model | 6O6N |