| 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 I03 |
Synchrotron site _diffrn_source.pdbx_synchrotron_site | Diamond |
Beamline _diffrn_source.pdbx_synchrotron_beamline | I03 |
Temperature [K] _diffrn.ambient_temp | 100 |
Detector technology _diffrn_detector.detector | PIXEL |
Collection date _diffrn_detector.pdbx_collection_date | 2018-11-26 |
Detector _diffrn_detector.type | DECTRIS PILATUS 6M |
Wavelength(s) [Å] _diffrn_source.pdbx_wavelength_list | 0.9762 |
| Software | |
Data reduction _software.classification | XDS |
Data scaling _software.classification | Aimless (0.7.3) |
Phasing _software.classification | PHASER (2.8.3) |
Refinement _software.classification | PHENIX (1.18.2) |
| General information | |
Spacegroup name _symmetry.space_group_name_H-M | P 1 21 1 |
Unit cell parameters _cell.length_{a,b,c} _cell.angle_{alpha,beta,gamma} | 91.617 143.002 97.591 90.00 117.58 90.00 |
Wavelength _diffrn_radiation_wavelength.wavelength | 0.97620 Å |
| Data quality metrics | Overall | InnerShell | OuterShell |
|---|---|---|---|
Low resolution limit [Å] _reflns.d_resolution_low _reflns_shell.d_res_low | 81.200 | 81.200 | 1.770 |
High resolution limit [Å] _reflns.d_resolution_high _reflns_shell.d_res_high | 1.680 | 5.310 | 1.680 |
Rmerge _reflns.pdbx_Rmerge_I_obs _reflns_shell.Rmerge_I_obs | 0.098 | 0.067 | 0.988 |
Rmeas _reflns.pdbx_Rrim_I_all _reflns_shell.pdbx_Rrim_I_all | 0.108 | 0.074 | 1.128 |
Rpim _reflns.pdbx_Rpim_I_all _reflns_shell.pdbx_Rpim_I_all | 0.047 | 0.031 | 0.530 |
Total number of observations _reflns.pdbx_number_measured_all _reflns_shell.number_measured_all | 1305874 | 41210 | 162377 |
Total number unique _reflns.number_obs _reflns_shell.number_unique_obs | 252690 | 8075 | 36825 |
<I/σ(I)> _reflns.pdbx_netI_over_sigmaI _reflns_shell.pdbx_netI_over_sigmaI_obs | 9.30 | 20.30 | 1.70 |
Completeness [%] _reflns.percent_possible_obs _reflns_shell.percent_possible_all | 99.9 | 98.9 | 99.8 |
Multiplicity _reflns.pdbx_redundancy _reflns_shell.pdbx_redundancy | 5.2 | 5.1 | 4.4 |
CC(1/2) _reflns.pdbx_CC_half _reflns_shell.pdbx_CC_half | 0.997 | 0.994 | 0.456 |
| Refinement | |
|---|---|
PDB entry ID _entry.id | 7NNZ |
Deposition date _pdbx_database_status.recvd_initial_deposition_date | 2021-02-25 |
Resolution _refine.ls_d_res_low _refine.ls_d_res_high | 49.0 - 1.680 Å |
Rwork/Rfree _refine.ls_R_factor_R_work _refine.ls_R_factor_R_free | 0.1668 / 0.1827 |
Structure solution method _refine.pdbx_method_to_determine_struct | MOLECULAR REPLACEMENT |
Starting model (for MR) _refine.pdbx_starting_model | 2P2G |