| 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 | NSLS-II BEAMLINE 17-ID-2 |
Synchrotron site _diffrn_source.pdbx_synchrotron_site | NSLS-II |
Beamline _diffrn_source.pdbx_synchrotron_beamline | 17-ID-2 |
Temperature [K] _diffrn.ambient_temp | 100 |
Detector technology _diffrn_detector.detector | PIXEL |
Collection date _diffrn_detector.pdbx_collection_date | 2020-06-03 |
Detector _diffrn_detector.type | DECTRIS EIGER X 16M |
Wavelength(s) [Å] _diffrn_source.pdbx_wavelength_list | 0.9793 |
| Software | |
Data reduction _software.classification | xia2 (0.5.902-gffa11588-dials-1.14) |
Data scaling _software.classification | DIALS (1.14.13-g10ecfbb15-release) |
Phasing _software.classification | PHASER (1.18.2_3874) |
Refinement _software.classification | PHENIX (1.19.2_4158) |
| 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} | 113.706 53.320 44.567 90.00 102.96 90.00 |
Wavelength _diffrn_radiation_wavelength.wavelength | 0.97930 Å |
| Data quality metrics | Overall | InnerShell | OuterShell |
|---|---|---|---|
Low resolution limit [Å] _reflns.d_resolution_low _reflns_shell.d_res_low | 48.047 | 48.070 | 1.574 |
High resolution limit [Å] _reflns.d_resolution_high _reflns_shell.d_res_high | 1.548 | 4.200 | 1.548 |
Rmerge _reflns.pdbx_Rmerge_I_obs _reflns_shell.Rmerge_I_obs | 0.158 | 0.098 | 0.507 |
Rmeas _reflns.pdbx_Rrim_I_all _reflns_shell.pdbx_Rrim_I_all | 0.188 | 0.117 | 0.604 |
Rpim _reflns.pdbx_Rpim_I_all _reflns_shell.pdbx_Rpim_I_all | 0.100 | 0.064 | 0.325 |
Total number of observations _reflns.pdbx_number_measured_all _reflns_shell.number_measured_obs | 127548 | 6543 | 6203 |
Total number unique _reflns.number_obs _reflns_shell.number_unique_obs | 37901 | 1973 | 1827 |
<I/σ(I)> _reflns.pdbx_netI_over_sigmaI _reflns_shell.meanI_over_sigI_obs | 3.26 | 5.99 | 1.03 |
Completeness [%] _reflns.percent_possible_obs | 99.7 | - | - |
Multiplicity _reflns.pdbx_redundancy _reflns_shell.pdbx_redundancy | 3.4 | 3.3 | 3.4 |
CC(1/2) _reflns.pdbx_CC_half _reflns_shell.pdbx_CC_half | 0.977 | 0.977 | 0.695 |
| Refinement | |
|---|---|
PDB entry ID _entry.id | 7MHF |
Deposition date _pdbx_database_status.recvd_initial_deposition_date | 2021-04-15 |
Resolution _refine.ls_d_res_low _refine.ls_d_res_high | 48.0 - 1.550 Å |
Rwork/Rfree _refine.ls_R_factor_R_work _refine.ls_R_factor_R_free | 0.1821 / 0.2242 |
Structure solution method _refine.pdbx_method_to_determine_struct | MOLECULAR REPLACEMENT |
Starting model (for MR) _refine.pdbx_starting_model | 6YB7 |