| 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 |
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 | 2020-02-22 |
Detector _diffrn_detector.type | DECTRIS EIGER2 XE 16M |
Wavelength(s) [Å] _diffrn_source.pdbx_wavelength_list | 0.97951 |
| Software | |
Data reduction _software.classification | DIALS (1.14.13) |
Data scaling _software.classification | Aimless (0.7.4) |
Phasing _software.classification | PHASER (2.8.3) |
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} | 279.873 279.873 39.923 90.0 90.0 120.0 |
Wavelength _diffrn_radiation_wavelength.wavelength | 0.97951 Å |
| Data quality metrics | Overall | OuterShell |
|---|---|---|
Low resolution limit [Å] _reflns.d_resolution_low _reflns_shell.d_res_low | 91.610 | 3.590 |
High resolution limit [Å] _reflns.d_resolution_high _reflns_shell.d_res_high | 3.528 | 3.530 |
| Rmerge | - | - |
Rmeas _reflns.pdbx_Rrim_I_all _reflns_shell.pdbx_Rrim_I_all | 0.146 | 2.379 |
Rpim _reflns.pdbx_Rpim_I_all _reflns_shell.pdbx_Rpim_I_all | 0.030 | 0.430 |
| Total number of observations | - | - |
Total number unique _reflns.number_obs _reflns_shell.number_unique_obs | 11994 | 596 |
<I/σ(I)> _reflns.pdbx_netI_over_sigmaI _reflns_shell.meanI_over_sigI_obs | 17.70 | 1.70 |
Completeness [%] _reflns.percent_possible_obs _reflns_shell.percent_possible_all | 100.0 | 98.5 |
Multiplicity _reflns.pdbx_redundancy _reflns_shell.pdbx_redundancy | 54.0 | 30.3 |
CC(1/2) _reflns.pdbx_CC_half | 1.000 | - |
| Refinement | |
|---|---|
PDB entry ID _entry.id | 7NLG |
Deposition date _pdbx_database_status.recvd_initial_deposition_date | 2021-02-22 |
Resolution _refine.ls_d_res_low _refine.ls_d_res_high | 91.6 - 3.528 Å |
Rwork/Rfree _refine.ls_R_factor_R_work _refine.ls_R_factor_R_free | 0.2246 / 0.2723 |
Structure solution method _refine.pdbx_method_to_determine_struct | MOLECULAR REPLACEMENT |
Starting model (for MR) _refine.pdbx_starting_model | Ty1 p22 |