| 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 | 2018-01-22 |
Detector _diffrn_detector.type | DECTRIS PILATUS 6M-F |
Wavelength(s) [Å] _diffrn_source.pdbx_wavelength_list | 0.9159 |
| Software | |
Data reduction _software.classification | DIALS (1.14.13-g10ecfbb15-release) |
Data scaling #1 _software.classification | Aimless (0.7.4) |
Data scaling #2 _software.classification | xia2 (0.5.902-gffa11588-dials-1.14) |
Phasing _software.classification | PHASER (2.8.3) |
Refinement _software.classification | REFMAC (5.8.0266) |
| General information | |
Spacegroup name _symmetry.space_group_name_H-M | I 4 2 2 |
Unit cell parameters _cell.length_{a,b,c} _cell.angle_{alpha,beta,gamma} | 47.393 47.393 127.164 90.0 90.0 90.0 |
Wavelength _diffrn_radiation_wavelength.wavelength | 0.91590 Å |
| Data quality metrics | Overall | InnerShell | OuterShell |
|---|---|---|---|
Low resolution limit [Å] _reflns.d_resolution_low _reflns_shell.d_res_low | 44.410 | 44.410 | 1.460 |
High resolution limit [Å] _reflns.d_resolution_high _reflns_shell.d_res_high | 1.420 | 6.350 | 1.420 |
Rmerge _reflns.pdbx_Rmerge_I_obs _reflns_shell.Rmerge_I_obs | 0.048 | 0.023 | 4.984 |
Rmeas _reflns.pdbx_Rrim_I_all _reflns_shell.pdbx_Rrim_I_all | 0.049 | 0.023 | 5.183 |
Rpim _reflns.pdbx_Rpim_I_all _reflns_shell.pdbx_Rpim_I_all | 0.011 | 0.006 | 1.403 |
| Total number of observations | - | - | - |
Total number unique _reflns.number_obs _reflns_shell.number_unique_obs | 14194 | 207 | 1022 |
<I/σ(I)> _reflns.pdbx_netI_over_sigmaI _reflns_shell.meanI_over_sigI_obs | 24.60 | 72.70 | 0.80 |
Completeness [%] _reflns.percent_possible_obs _reflns_shell.percent_possible_all | 100.0 | 99.7 | 100.0 |
Multiplicity _reflns.pdbx_redundancy _reflns_shell.pdbx_redundancy | 20.6 | 19.0 | 13.2 |
CC(1/2) _reflns.pdbx_CC_half _reflns_shell.pdbx_CC_half | 1.000 | 1.000 | 0.445 |
| Refinement | |
|---|---|
PDB entry ID _entry.id | 7NFI |
Deposition date _pdbx_database_status.recvd_initial_deposition_date | 2021-02-07 |
Resolution _refine.ls_d_res_low _refine.ls_d_res_high | 44.4 - 1.420 Å |
Rwork/Rfree _refine.ls_R_factor_R_work _refine.ls_R_factor_R_free | 0.1750 / 0.2178 |
Structure solution method _refine.pdbx_method_to_determine_struct | MOLECULAR REPLACEMENT |
Starting model (for MR) _refine.pdbx_starting_model | model helices |