| 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 | AUSTRALIAN SYNCHROTRON BEAMLINE MX1 |
Synchrotron site _diffrn_source.pdbx_synchrotron_site | Australian Synchrotron |
Beamline _diffrn_source.pdbx_synchrotron_beamline | MX1 |
Temperature [K] _diffrn.ambient_temp | 100 |
Detector technology _diffrn_detector.detector | CCD |
Collection date _diffrn_detector.pdbx_collection_date | 2018-04-18 |
Detector _diffrn_detector.type | ADSC QUANTUM 210r |
Wavelength(s) [Å] _diffrn_source.pdbx_wavelength_list | 0.95370 |
| Software | |
Data reduction _software.classification | XDS (Wolfgang Kabsch; Wolfgang.Kabsch@mpimf-heidelberg.mpg.de) |
Data scaling _software.classification | Aimless (0.5.32; 29/03/17; Phil Evans) |
Phasing _software.classification | MOLREP (Alexei Vaguine; alexei@ysbl.york.ac.uk) |
Refinement _software.classification | PHENIX (1.9_1692; Paul D. Adams; PDAdams@lbl.gov) |
| General information | |
Spacegroup name _symmetry.space_group_name_H-M | C 1 2 1 |
Unit cell parameters _cell.length_{a,b,c} _cell.angle_{alpha,beta,gamma} | 117.380 64.084 74.474 90.00 125.91 90.00 |
Wavelength _diffrn_radiation_wavelength.wavelength | 0.95370 Å |
| Data quality metrics | Overall | InnerShell | OuterShell |
|---|---|---|---|
Low resolution limit [Å] _reflns.d_resolution_low _reflns_shell.d_res_low | 48.540 | 48.540 | 2.460 |
High resolution limit [Å] _reflns.d_resolution_high _reflns_shell.d_res_high | 2.370 | 8.870 | 2.370 |
Rmerge _reflns.pdbx_Rmerge_I_obs _reflns_shell.Rmerge_I_obs | 0.078 | 0.022 | 0.702 |
Rmeas _reflns.pdbx_Rrim_I_all _reflns_shell.pdbx_Rrim_I_all | 0.090 | 0.026 | 0.807 |
Rpim _reflns.pdbx_Rpim_I_all _reflns_shell.pdbx_Rpim_I_all | 0.045 | 0.013 | 0.395 |
Total number of observations _reflns.pdbx_number_measured_all _reflns_shell.number_measured_all | 73239 | 1354 | 7398 |
Total number unique _reflns.number_obs _reflns_shell.number_unique_obs | 17987 | 365 | 1835 |
<I/σ(I)> _reflns.pdbx_netI_over_sigmaI _reflns_shell.pdbx_netI_over_sigmaI_obs | 10.20 | 32.70 | 1.40 |
Completeness [%] _reflns.percent_possible_obs _reflns_shell.percent_possible_all | 98.0 | 97.9 | 94.6 |
Multiplicity _reflns.pdbx_redundancy _reflns_shell.pdbx_redundancy | 4.1 | 3.7 | 4.0 |
CC(1/2) _reflns.pdbx_CC_half _reflns_shell.pdbx_CC_half | 0.998 | 0.999 | 0.806 |
| Refinement | |
|---|---|
PDB entry ID _entry.id | 5QN4 |
Deposition date _pdbx_database_status.recvd_initial_deposition_date | 2019-01-27 |
Resolution _refine.ls_d_res_low _refine.ls_d_res_high | 37.2 - 2.373 Å |
Rwork/Rfree _refine.ls_R_factor_R_work _refine.ls_R_factor_R_free | 0.2192 / 0.2757 |
Structure solution method _refine.pdbx_method_to_determine_struct | MOLECULAR REPLACEMENT |
Starting model (for MR) _refine.pdbx_starting_model | WARNING: no starting model (for MR) given |