| 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 | APS BEAMLINE 23-ID-B |
Synchrotron site _diffrn_source.pdbx_synchrotron_site | APS |
Beamline _diffrn_source.pdbx_synchrotron_beamline | 23-ID-B |
Temperature [K] _diffrn.ambient_temp | 100 |
Detector technology _diffrn_detector.detector | PIXEL |
Collection date _diffrn_detector.pdbx_collection_date | 2019-10-27 |
Detector _diffrn_detector.type | DECTRIS EIGER X 16M |
Wavelength(s) [Å] _diffrn_source.pdbx_wavelength_list | 1.033 |
| Software | |
Data reduction #1 _software.classification | xia2 (0.5.893-gb176367e-dials-1.14; Graeme Winter; xia2.support@gmail.com) |
Data reduction #2 _software.classification | DIALS (1.14.5-g19190e3b9-release; DIALS Team; dials-support@lists.sourceforge.net) |
Data scaling _software.classification | Aimless (0.7.4; 2018-12-13; Phil Evans; pre@mrc-lmb.cam.ac.uk) |
Phasing _software.classification | PHASER (2.8.3; Randy J. Read; cimr-phaser@lists.cam.ac.uk) |
Refinement _software.classification | PHENIX (1.17.1_3660; Paul D. Adams; PDAdams@lbl.gov) |
| 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} | 134.835 14.113 24.568 90.00 90.35 90.00 |
Wavelength _diffrn_radiation_wavelength.wavelength | 1.03300 Å |
| Data quality metrics | Overall | InnerShell | OuterShell |
|---|---|---|---|
Low resolution limit [Å] _reflns.d_resolution_low _reflns_shell.d_res_low | 33.710 | 33.710 | 1.410 |
High resolution limit [Å] _reflns.d_resolution_high _reflns_shell.d_res_high | 1.370 | 6.120 | 1.370 |
Rmerge _reflns.pdbx_Rmerge_I_obs _reflns_shell.Rmerge_I_obs | 0.149 | 0.076 | 1.014 |
Rmeas _reflns.pdbx_Rrim_I_all _reflns_shell.pdbx_Rrim_I_all | 0.157 | 0.081 | 1.096 |
Rpim _reflns.pdbx_Rpim_I_all _reflns_shell.pdbx_Rpim_I_all | 0.046 | 0.026 | 0.406 |
Total number of observations _reflns.pdbx_number_measured_all _reflns_shell.number_measured_all | 107201 | 1536 | 3090 |
Total number unique _reflns.number_obs _reflns_shell.number_unique_obs | 9559 | 138 | 450 |
<I/σ(I)> _reflns.pdbx_netI_over_sigmaI _reflns_shell.pdbx_netI_over_sigmaI_obs | 8.70 | 16.10 | 1.70 |
Completeness [%] _reflns.percent_possible_obs _reflns_shell.percent_possible_all | 93.5 | 99.1 | 59.5 |
Multiplicity _reflns.pdbx_redundancy _reflns_shell.pdbx_redundancy | 11.2 | 11.1 | 6.9 |
CC(1/2) _reflns.pdbx_CC_half _reflns_shell.pdbx_CC_half | 0.998 | 0.998 | 0.727 |
| Refinement | |
|---|---|
PDB entry ID _entry.id | 6VZX |
Deposition date _pdbx_database_status.recvd_initial_deposition_date | 2020-02-28 |
Resolution _refine.ls_d_res_low _refine.ls_d_res_high | 33.7 - 1.370 Å |
Rwork/Rfree _refine.ls_R_factor_R_work _refine.ls_R_factor_R_free | 0.1571 / 0.1774 |
Structure solution method _refine.pdbx_method_to_determine_struct | MOLECULAR REPLACEMENT |
Starting model (for MR) _refine.pdbx_starting_model | 3t4f |