| 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 |
Synchrotron site _diffrn_source.pdbx_synchrotron_site | Diamond |
Beamline _diffrn_source.pdbx_synchrotron_beamline | I04 |
Temperature [K] _diffrn.ambient_temp | 100 |
Detector technology _diffrn_detector.detector | PIXEL |
Collection date _diffrn_detector.pdbx_collection_date | 2018-05-21 |
Detector _diffrn_detector.type | DECTRIS PILATUS 6M-F |
Wavelength(s) [Å] _diffrn_source.pdbx_wavelength_list | 0.97949 |
| Software | |
Data reduction _software.classification | DIALS (1.9.3-gb491019a-release) |
Data scaling _software.classification | Aimless (0.6.2) |
Phasing _software.classification | PHASER (2.8.2) |
Refinement _software.classification | PHENIX (1.13-2998) |
| 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} | 114.265 38.763 89.712 90.00 104.13 90.00 |
Wavelength _diffrn_radiation_wavelength.wavelength | 0.97949 Å |
| Data quality metrics | Overall | InnerShell | OuterShell |
|---|---|---|---|
Low resolution limit [Å] _reflns.d_resolution_low _reflns_shell.d_res_low | 43.510 | 43.510 | 1.950 |
High resolution limit [Å] _reflns.d_resolution_high _reflns_shell.d_res_high | 1.900 | 8.500 | 1.900 |
Rmerge _reflns.pdbx_Rmerge_I_obs _reflns_shell.Rmerge_I_obs | 0.053 | 0.026 | 0.514 |
Rmeas _reflns.pdbx_Rrim_I_all _reflns_shell.pdbx_Rrim_I_all | 0.063 | 0.031 | 0.614 |
Rpim _reflns.pdbx_Rpim_I_all _reflns_shell.pdbx_Rpim_I_all | 0.035 | 0.017 | 0.331 |
| Total number of observations | - | - | - |
Total number unique _reflns.number_obs _reflns_shell.number_unique_obs | 29809 | 374 | 2189 |
<I/σ(I)> _reflns.pdbx_netI_over_sigmaI _reflns_shell.meanI_over_sigI_obs | 9.60 | 31.10 | 1.90 |
Completeness [%] _reflns.percent_possible_obs _reflns_shell.percent_possible_all | 98.1 | 98.3 | 97.1 |
Multiplicity _reflns.pdbx_redundancy _reflns_shell.pdbx_redundancy | 3.2 | 3.0 | 3.3 |
CC(1/2) _reflns.pdbx_CC_half _reflns_shell.pdbx_CC_half | 0.999 | 0.999 | 0.526 |
| Refinement | |
|---|---|
PDB entry ID _entry.id | 6IAY |
Deposition date _pdbx_database_status.recvd_initial_deposition_date | 2018-11-28 |
Resolution _refine.ls_d_res_low _refine.ls_d_res_high | 43.5 - 1.900 Å |
Rwork/Rfree _refine.ls_R_factor_R_work _refine.ls_R_factor_R_free | 0.2120 / 0.2415 |
Structure solution method _refine.pdbx_method_to_determine_struct | MOLECULAR REPLACEMENT |
Starting model (for MR) _refine.pdbx_starting_model | 6I4V |