| 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 | 2018-04-06 |
Detector _diffrn_detector.type | ADSC QUANTUM 210r |
Wavelength(s) [Å] _diffrn_source.pdbx_wavelength_list | 0.9537 |
| Software | |
Data reduction _software.classification | XDS |
Data scaling _software.classification | Aimless (0.5.32) |
Phasing _software.classification | PHASER |
Refinement _software.classification | PHENIX (1.13_2998) |
| 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} | 64.039 80.825 66.803 90.00 92.61 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 | 47.270 | 47.270 | 1.620 |
High resolution limit [Å] _reflns.d_resolution_high _reflns_shell.d_res_high | 1.590 | 8.710 | 1.590 |
Rmerge _reflns.pdbx_Rmerge_I_obs _reflns_shell.Rmerge_I_obs | 0.072 | 0.022 | 0.417 |
Rmeas _reflns.pdbx_Rrim_I_all _reflns_shell.pdbx_Rrim_I_all | 0.077 | 0.024 | 0.590 |
Rpim _reflns.pdbx_Rpim_I_all _reflns_shell.pdbx_Rpim_I_all | 0.028 | 0.009 | 0.417 |
Total number of observations _reflns.pdbx_number_measured_all _reflns_shell.number_measured_all | 538308 | 4084 | 20 |
Total number unique _reflns.number_obs _reflns_shell.number_unique_obs | 73135 | 591 | 17 |
<I/σ(I)> _reflns.pdbx_netI_over_sigmaI _reflns_shell.pdbx_netI_over_sigmaI_obs | 15.10 | 51.90 | 0.80 |
Completeness [%] _reflns.percent_possible_obs _reflns_shell.percent_possible_all | 80.0 | 99.1 | 0.4 |
Multiplicity _reflns.pdbx_redundancy _reflns_shell.pdbx_redundancy | 7.4 | 6.9 | 1.2 |
CC(1/2) _reflns.pdbx_CC_half _reflns_shell.pdbx_CC_half | 0.999 | - | 0.999 |
| Refinement | |
|---|---|
PDB entry ID _entry.id | 6VO2 |
Deposition date _pdbx_database_status.recvd_initial_deposition_date | 2020-01-29 |
Resolution _refine.ls_d_res_low _refine.ls_d_res_high | 45.2 - 1.590 Å |
Rwork/Rfree _refine.ls_R_factor_R_work _refine.ls_R_factor_R_free | 0.1631 / 0.1999 |
Structure solution method _refine.pdbx_method_to_determine_struct | MOLECULAR REPLACEMENT |
Starting model (for MR) _refine.pdbx_starting_model | 5W3K |