| 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 | 2019-04-27 |
Detector _diffrn_detector.type | DECTRIS PILATUS3 6M |
Wavelength(s) [Å] _diffrn_source.pdbx_wavelength_list | 0.9688 |
| Software | |
Data reduction _software.classification | autoPROC |
Data scaling _software.classification | Aimless (0.7.4) |
Phasing _software.classification | PHASER (2.8.2) |
Model building _software.classification | Coot |
Refinement _software.classification | PHENIX (1.14_3260) |
| General information | |
Spacegroup name _symmetry.space_group_name_H-M | C 1 2 1 |
Unit cell parameters _cell.length_{a,b,c} _cell.angle_{alpha,beta,gamma} | 140.688 77.991 88.292 90.00 127.52 90.00 |
Wavelength _diffrn_radiation_wavelength.wavelength | 0.96880 Å |
| Data quality metrics | Overall | InnerShell | OuterShell |
|---|---|---|---|
Low resolution limit [Å] _reflns.d_resolution_low _reflns_shell.d_res_low | 68.454 | 68.450 | 1.630 |
High resolution limit [Å] _reflns.d_resolution_high _reflns_shell.d_res_high | 1.540 | 4.880 | 1.540 |
Rmerge _reflns.pdbx_Rmerge_I_obs _reflns_shell.Rmerge_I_obs | 0.204 | 0.126 | 1.466 |
Rmeas _reflns.pdbx_Rrim_I_all _reflns_shell.pdbx_Rrim_I_all | 0.229 | 0.140 | 1.654 |
Rpim _reflns.pdbx_Rpim_I_all _reflns_shell.pdbx_Rpim_I_all | 0.101 | 0.060 | 0.752 |
Total number of observations _reflns_shell.number_measured_all | - | 16789 | 74721 |
Total number unique _reflns.number_obs _reflns_shell.number_unique_obs | 110883 | 3606 | 16103 |
<I/σ(I)> _reflns.pdbx_netI_over_sigmaI _reflns_shell.pdbx_netI_over_sigmaI_obs | 5.40 | 11.70 | 1.30 |
Completeness [%] _reflns.percent_possible_obs _reflns_shell.percent_possible_all | 99.9 | 99.8 | 99.9 |
Multiplicity _reflns.pdbx_redundancy _reflns_shell.pdbx_redundancy | 4.9 | 4.7 | 4.6 |
CC(1/2) _reflns.pdbx_CC_half _reflns_shell.pdbx_CC_half | 0.986 | 0.982 | 0.465 |
| Refinement | |
|---|---|
PDB entry ID _entry.id | 7NNI |
Deposition date _pdbx_database_status.recvd_initial_deposition_date | 2021-02-24 |
Resolution _refine.ls_d_res_low _refine.ls_d_res_high | 68.5 - 1.544 Å |
Rwork/Rfree _refine.ls_R_factor_R_work _refine.ls_R_factor_R_free | 0.1846 / 0.2083 |
Structure solution method _refine.pdbx_method_to_determine_struct | MOLECULAR REPLACEMENT |
Starting model (for MR) _refine.pdbx_starting_model | 2I3A, 2NQT |