| 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-1 |
Synchrotron site _diffrn_source.pdbx_synchrotron_site | NSLS-II |
Beamline _diffrn_source.pdbx_synchrotron_beamline | 17-ID-1 |
Temperature [K] _diffrn.ambient_temp | 100 |
Detector technology _diffrn_detector.detector | PIXEL |
Collection date _diffrn_detector.pdbx_collection_date | 2020-02-12 |
Detector _diffrn_detector.type | DECTRIS EIGER X 9M |
Wavelength(s) [Å] _diffrn_source.pdbx_wavelength_list | 0.9198 |
| Software | |
Data reduction _software.classification | MOSFLM (7.2.2) |
Data scaling _software.classification | Aimless (0.7.4) |
Phasing _software.classification | PHASER (2.8.3) |
Model building _software.classification | Coot (0.8.9.2 EL) |
Refinement _software.classification | PHENIX (1.18RC2_3794) |
| 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} | 37.30 19.68 40.81 90.00 93.26 90.00 |
Wavelength _diffrn_radiation_wavelength.wavelength | 0.91980 Å |
| Data quality metrics | Overall | OuterShell |
|---|---|---|
Low resolution limit [Å] _reflns.d_resolution_low _reflns_shell.d_res_low | 37.240 | 1.295 |
High resolution limit [Å] _reflns.d_resolution_high _reflns_shell.d_res_high | 1.250 | 1.250 |
Rmerge _reflns.pdbx_Rmerge_I_obs _reflns_shell.Rmerge_I_obs | 0.115 | 1.081 |
Rmeas _reflns.pdbx_Rrim_I_all _reflns_shell.pdbx_Rrim_I_all | 0.141 | 1.314 |
Rpim _reflns.pdbx_Rpim_I_all _reflns_shell.pdbx_Rpim_I_all | 0.080 | 0.736 |
| Total number of observations | - | - |
Total number unique _reflns.number_obs _reflns_shell.number_unique_obs | 16476 | 1611 |
<I/σ(I)> _reflns.pdbx_netI_over_sigmaI _reflns_shell.meanI_over_sigI_obs | 5.70 | 1.70 |
Completeness [%] _reflns.percent_possible_obs _reflns_shell.percent_possible_all | 97.5 | 96.4 |
Multiplicity _reflns.pdbx_redundancy _reflns_shell.pdbx_redundancy | 2.9 | 3.0 |
CC(1/2) _reflns.pdbx_CC_half _reflns_shell.pdbx_CC_half | 0.994 | 0.574 |
| Refinement | |
|---|---|
PDB entry ID _entry.id | 6W46 |
Deposition date _pdbx_database_status.recvd_initial_deposition_date | 2020-03-10 |
Resolution _refine.ls_d_res_low _refine.ls_d_res_high | 37.2 - 1.250 Å |
Rwork/Rfree _refine.ls_R_factor_R_work _refine.ls_R_factor_R_free | 0.1870 / 0.2270 |
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 |