| 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 | ESRF BEAMLINE ID23-1 |
Synchrotron site _diffrn_source.pdbx_synchrotron_site | ESRF |
Beamline _diffrn_source.pdbx_synchrotron_beamline | ID23-1 |
Temperature [K] _diffrn.ambient_temp | 100 |
Detector technology _diffrn_detector.detector | PIXEL |
Collection date _diffrn_detector.pdbx_collection_date | 2017-07-18 |
Detector _diffrn_detector.type | DECTRIS PILATUS3 6M |
Wavelength(s) [Å] _diffrn_source.pdbx_wavelength_list | 0.972 |
| Software | |
Data reduction _software.classification | Aimless |
Data scaling _software.classification | Aimless (0.5.32) |
Phasing _software.classification | PHASER |
Refinement _software.classification | PHENIX (1.16_3549) |
| General information | |
Spacegroup name _symmetry.space_group_name_H-M | P 43 21 2 |
Unit cell parameters _cell.length_{a,b,c} _cell.angle_{alpha,beta,gamma} | 64.917 64.917 242.602 90.0 90.0 90.0 |
Wavelength _diffrn_radiation_wavelength.wavelength | 0.97200 Å |
| Data quality metrics | Overall | InnerShell | OuterShell |
|---|---|---|---|
Low resolution limit [Å] _reflns.d_resolution_low _reflns_shell.d_res_low | 45.903 | 45.900 | 1.560 |
High resolution limit [Å] _reflns.d_resolution_high _reflns_shell.d_res_high | 1.510 | 5.850 | 1.510 |
Rmerge _reflns.pdbx_Rmerge_I_obs _reflns_shell.Rmerge_I_obs | 0.126 | 0.089 | 0.976 |
Rmeas _reflns.pdbx_Rrim_I_all _reflns_shell.pdbx_Rrim_I_all | 0.134 | 0.095 | 1.031 |
Rpim _reflns.pdbx_Rpim_I_all _reflns_shell.pdbx_Rpim_I_all | 0.044 | 0.033 | 0.329 |
Total number of observations _reflns_shell.number_measured_all | - | 12323 | 74682 |
Total number unique _reflns.number_obs _reflns_shell.number_unique_obs | 155178 | 1662 | 7921 |
<I/σ(I)> _reflns.pdbx_netI_over_sigmaI _reflns_shell.pdbx_netI_over_sigmaI_obs | 9.40 | 19.10 | 2.30 |
Completeness [%] _reflns.percent_possible_obs _reflns_shell.percent_possible_all | 99.9 | 99.3 | 100.0 |
Multiplicity _reflns.pdbx_redundancy _reflns_shell.pdbx_redundancy | 9.1 | 7.4 | 9.4 |
CC(1/2) _reflns.pdbx_CC_half _reflns_shell.pdbx_CC_half | 0.996 | 0.992 | 0.792 |
| Refinement | |
|---|---|
PDB entry ID _entry.id | 6XUD |
Deposition date _pdbx_database_status.recvd_initial_deposition_date | 2020-01-19 |
Resolution _refine.ls_d_res_low _refine.ls_d_res_high | 45.9 - 1.510 Å |
Rwork/Rfree _refine.ls_R_factor_R_work _refine.ls_R_factor_R_free | 0.1469 / 0.1732 |
Structure solution method _refine.pdbx_method_to_determine_struct | MOLECULAR REPLACEMENT |
Starting model (for MR) _refine.pdbx_starting_model | holo Ab 1116NS19.9 |