| Experiment | |
|---|---|
Method _exptl.method | X-RAY DIFFRACTION |
Experimental protocol _diffrn_radiation.pdbx_diffrn_protocol | MAD |
Source type _diffrn_source.source | SYNCHROTRON |
Source details _diffrn_source.type | DIAMOND BEAMLINE I04 |
Synchrotron site _diffrn_source.pdbx_synchrotron_site | Diamond |
Beamline _diffrn_source.pdbx_synchrotron_beamline | I04 |
Temperature [K] _diffrn.ambient_temp | 100 |
Detector technology _diffrn_detector.detector | PIXEL |
Collection date _diffrn_detector.pdbx_collection_date | 2018-03-08 |
Detector _diffrn_detector.type | DECTRIS PILATUS 6M-F |
Wavelength(s) [Å] _diffrn_source.pdbx_wavelength_list | 0.97928, 0.97943, 0.97281 |
| Software | |
Data reduction _software.classification | DIALS (1.6.3) |
Data scaling _software.classification | Aimless (0.6.2) |
Phasing _software.classification | SHELXDE (2018/1) |
Model building _software.classification | Coot (0.8.9.2) |
Refinement #1 _software.classification | PHENIX (1.14_3260) |
Refinement #2 _software.classification | REFMAC (5.8.0258) |
| General information | |
Spacegroup name _symmetry.space_group_name_H-M | P 65 2 2 |
Unit cell parameters _cell.length_{a,b,c} _cell.angle_{alpha,beta,gamma} | 280.890 280.890 40.405 90.0 90.0 120.0 |
Wavelength _diffrn_radiation_wavelength.wavelength | 0.979280.979430.97281 Å |
| Data quality metrics | Overall | InnerShell | OuterShell |
|---|---|---|---|
Low resolution limit [Å] _reflns.d_resolution_low _reflns_shell.d_res_low | 140.450 | 3.830 | 3.330 |
High resolution limit [Å] _reflns.d_resolution_high _reflns_shell.d_res_high | 3.119 | 3.500 | 3.119 |
| Rmerge | - | - | - |
Rmeas _reflns.pdbx_Rrim_I_all _reflns_shell.pdbx_Rrim_I_all | 0.246 | 0.970 | 1.313 |
Rpim _reflns.pdbx_Rpim_I_all _reflns_shell.pdbx_Rpim_I_all | 0.042 | 0.177 | 0.167 |
| Total number of observations | - | - | - |
Total number unique _reflns.number_obs _reflns_shell.number_unique_obs | 31760 | 2927 | 5059 |
<I/σ(I)> _reflns.pdbx_netI_over_sigmaI _reflns_shell.meanI_over_sigI_obs | 24.50 | 5.20 | 6.80 |
Completeness [%] _reflns.percent_possible_obs _reflns_shell.percent_possible_all | 100.0 | 100.0 | 100.0 |
Multiplicity _reflns.pdbx_redundancy _reflns_shell.pdbx_redundancy | 112.8 | 56.7 | 115.8 |
CC(1/2) _reflns.pdbx_CC_half _reflns_shell.pdbx_CC_half | 0.983 | 1.000 | 0.760 |
| Refinement | |
|---|---|
PDB entry ID _entry.id | 7NLI |
Deposition date _pdbx_database_status.recvd_initial_deposition_date | 2021-02-22 |
Resolution _refine.ls_d_res_low _refine.ls_d_res_high | 91.9 - 3.119 Å |
Rwork/Rfree _refine.ls_R_factor_R_work _refine.ls_R_factor_R_free | 0.2334 / 0.2578 |
Structure solution method _refine.pdbx_method_to_determine_struct | MAD |
Starting model _refine.pdbx_starting_model | Ty1 p22 |