| 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 I03 |
Synchrotron site _diffrn_source.pdbx_synchrotron_site | Diamond |
Beamline _diffrn_source.pdbx_synchrotron_beamline | I03 |
Temperature [K] _diffrn.ambient_temp | 100 |
Detector technology _diffrn_detector.detector | PIXEL |
Collection date _diffrn_detector.pdbx_collection_date | 2016-12-19 |
Detector _diffrn_detector.type | DECTRIS PILATUS 6M |
Wavelength(s) [Å] _diffrn_source.pdbx_wavelength_list | 0.97625 |
| Software | |
Data reduction _software.classification | XDS |
Data scaling #1 _software.classification | Aimless (0.5.29) |
Data scaling #2 _software.classification | XDS |
Phasing _software.classification | PHASER |
Refinement _software.classification | BUSTER (2.10.1) |
| 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} | 58.721 46.224 63.327 90.00 112.58 90.00 |
Wavelength _diffrn_radiation_wavelength.wavelength | 0.97625 Å |
| Data quality metrics | Overall | InnerShell | OuterShell |
|---|---|---|---|
Low resolution limit [Å] _reflns.d_resolution_low _reflns_shell.d_res_low | 54.220 | 54.220 | 1.500 |
High resolution limit [Å] _reflns.d_resolution_high _reflns_shell.d_res_high | 1.460 | 6.530 | 1.460 |
Rmerge _reflns.pdbx_Rmerge_I_obs _reflns_shell.Rmerge_I_obs | 0.083 | 0.064 | 0.902 |
Rmeas _reflns.pdbx_Rrim_I_all _reflns_shell.pdbx_Rrim_I_all | 0.099 | 0.077 | 1.100 |
Rpim _reflns.pdbx_Rpim_I_all _reflns_shell.pdbx_Rpim_I_all | 0.054 | 0.041 | 0.621 |
Total number of observations _reflns.pdbx_number_measured_all _reflns_shell.number_measured_all | 176660 | 2136 | 12101 |
Total number unique _reflns.number_obs _reflns_shell.number_unique_all | 54630 | 658 | 4026 |
<I/σ(I)> _reflns.pdbx_netI_over_sigmaI _reflns_shell.pdbx_netI_over_sigmaI_obs | 6.70 | 18.60 | 1.30 |
Completeness [%] _reflns.percent_possible_obs _reflns_shell.percent_possible_all | 99.9 | 99.7 | 99.5 |
Multiplicity _reflns.pdbx_redundancy _reflns_shell.pdbx_redundancy | 3.2 | 3.2 | 3.0 |
CC(1/2) _reflns.pdbx_CC_half _reflns_shell.pdbx_CC_half | 0.994 | 0.985 | 0.507 |
| Refinement | |
|---|---|
PDB entry ID _entry.id | 5OTZ |
Deposition date _pdbx_database_status.recvd_initial_deposition_date | 2017-08-22 |
Resolution _refine.ls_d_res_low _refine.ls_d_res_high | 54.2 - 1.460 Å |
Rwork/Rfree _refine.ls_R_factor_R_work _refine.ls_R_factor_R_free | 0.1821 / 0.2108 |