| 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 | LNLS BEAMLINE W01B-MX2 |
Synchrotron site _diffrn_source.pdbx_synchrotron_site | LNLS |
Beamline _diffrn_source.pdbx_synchrotron_beamline | W01B-MX2 |
Temperature [K] _diffrn.ambient_temp | 100 |
Detector technology _diffrn_detector.detector | PIXEL |
Collection date _diffrn_detector.pdbx_collection_date | 2017-03-23 |
Detector _diffrn_detector.type | DECTRIS PILATUS 2M |
Wavelength(s) [Å] _diffrn_source.pdbx_wavelength_list | 1.48 |
| Software | |
Data reduction _software.classification | XDS |
Data scaling _software.classification | SCALA (0.5.27) |
Phasing _software.classification | PHASER |
Refinement _software.classification | PHENIX (1.14) |
| General information | |
Spacegroup name _symmetry.space_group_name_H-M | P 21 21 21 |
Unit cell parameters _cell.length_{a,b,c} _cell.angle_{alpha,beta,gamma} | 61.173 71.492 72.214 90.0 90.0 90.0 |
Wavelength _diffrn_radiation_wavelength.wavelength | 1.48000 Å |
| Data quality metrics | Overall | InnerShell | OuterShell |
|---|---|---|---|
Low resolution limit [Å] _reflns.d_resolution_low _reflns_shell.d_res_low | 46.680 | 46.680 | 2.810 |
High resolution limit [Å] _reflns.d_resolution_high _reflns_shell.d_res_high | 2.680 | 8.900 | 2.680 |
Rmerge _reflns.pdbx_Rmerge_I_obs _reflns_shell.Rmerge_I_obs | 0.245 | 0.091 | 1.093 |
Rmeas _reflns.pdbx_Rrim_I_all _reflns_shell.pdbx_Rrim_I_all | 0.256 | 0.095 | 1.142 |
Rpim _reflns.pdbx_Rpim_I_all _reflns_shell.pdbx_Rpim_I_all | 0.072 | 0.028 | 0.327 |
Total number of observations _reflns.pdbx_number_measured_all _reflns_shell.number_measured_all | 115065 | 3335 | 14140 |
Total number unique _reflns.number_obs _reflns_shell.number_unique_obs | 9318 | 303 | 1183 |
<I/σ(I)> _reflns.pdbx_netI_over_sigmaI _reflns_shell.pdbx_netI_over_sigmaI_obs | 10.80 | 21.20 | 2.80 |
Completeness [%] _reflns.percent_possible_obs _reflns_shell.percent_possible_all | 99.8 | 99.7 | 98.8 |
Multiplicity _reflns.pdbx_redundancy _reflns_shell.pdbx_redundancy | 12.3 | 11.0 | 12.0 |
CC(1/2) _reflns.pdbx_CC_half _reflns_shell.pdbx_CC_half | 0.993 | 0.997 | 0.797 |
| Refinement | |
|---|---|
PDB entry ID _entry.id | 6VV8 |
Deposition date _pdbx_database_status.recvd_initial_deposition_date | 2020-02-17 |
Resolution _refine.ls_d_res_low _refine.ls_d_res_high | 35.7 - 2.683 Å |
Rwork/Rfree _refine.ls_R_factor_R_work _refine.ls_R_factor_R_free | 0.2014 / 0.2581 |
Structure solution method _refine.pdbx_method_to_determine_struct | MOLECULAR REPLACEMENT |
Starting model (for MR) _refine.pdbx_starting_model | 1df7 |