| 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 | PETRA III, DESY BEAMLINE P11 |
Synchrotron site _diffrn_source.pdbx_synchrotron_site | PETRA III, DESY |
Beamline _diffrn_source.pdbx_synchrotron_beamline | P11 |
Temperature [K] _diffrn.ambient_temp | 100 |
Detector technology _diffrn_detector.detector | PIXEL |
Collection date _diffrn_detector.pdbx_collection_date | 2018-04-06 |
Detector _diffrn_detector.type | DECTRIS PILATUS3 6M |
Wavelength(s) [Å] _diffrn_source.pdbx_wavelength_list | 1.0 |
| Software | |
Data reduction _software.classification | XDS |
Data scaling _software.classification | Aimless (0.5.8) |
Phasing _software.classification | PHASER |
Model building _software.classification | Coot (0.8.2) |
Refinement _software.classification | PHENIX (1.10.1-2155_9999) |
| General information | |
Spacegroup name _symmetry.space_group_name_H-M | P 41 2 2 |
Unit cell parameters _cell.length_{a,b,c} _cell.angle_{alpha,beta,gamma} | 85.479 85.479 118.073 90.0 90.0 90.0 |
Wavelength _diffrn_radiation_wavelength.wavelength | 1.00000 Å |
| Data quality metrics | Overall | InnerShell | OuterShell |
|---|---|---|---|
Low resolution limit [Å] _reflns.d_resolution_low _reflns_shell.d_res_low | 42.740 | 42.740 | 2.600 |
High resolution limit [Å] _reflns.d_resolution_high _reflns_shell.d_res_high | 2.495 | 9.000 | 2.500 |
Rmerge _reflns.pdbx_Rmerge_I_obs _reflns_shell.Rmerge_I_obs | 0.107 | 0.063 | 0.493 |
Rmeas _reflns.pdbx_Rrim_I_all _reflns_shell.pdbx_Rrim_I_all | 0.113 | 0.067 | 0.522 |
Rpim _reflns.pdbx_Rpim_I_all _reflns_shell.pdbx_Rpim_I_all | 0.036 | 0.022 | 0.166 |
| Total number of observations | - | - | - |
Total number unique _reflns.number_obs _reflns_shell.number_unique_obs | 15529 | 379 | 1743 |
<I/σ(I)> _reflns.pdbx_netI_over_sigmaI _reflns_shell.meanI_over_sigI_obs | 14.70 | - | 5.30 |
Completeness [%] _reflns.percent_possible_obs _reflns_shell.percent_possible_all | 98.6 | 95.3 | 99.6 |
Multiplicity _reflns.pdbx_redundancy _reflns_shell.pdbx_redundancy | 9.3 | 8.3 | 9.7 |
CC(1/2) _reflns.pdbx_CC_half _reflns_shell.pdbx_CC_half | 0.997 | 0.997 | 0.922 |
| Refinement | |
|---|---|
PDB entry ID _entry.id | 6QF4 |
Deposition date _pdbx_database_status.recvd_initial_deposition_date | 2019-01-09 |
Resolution _refine.ls_d_res_low _refine.ls_d_res_high | 42.7 - 2.495 Å |
Rwork/Rfree _refine.ls_R_factor_R_work _refine.ls_R_factor_R_free | 0.1827 / 0.2268 |
Structure solution method _refine.pdbx_method_to_determine_struct | MOLECULAR REPLACEMENT |
Starting model (for MR) _refine.pdbx_starting_model | 3LM5 |