| 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 | ESRF BEAMLINE ID23-1 |
Synchrotron site _diffrn_source.pdbx_synchrotron_site | ESRF |
Beamline _diffrn_source.pdbx_synchrotron_beamline | ID23-1 |
Temperature [K] _diffrn.ambient_temp | 100 |
Detector technology _diffrn_detector.detector | PIXEL |
Collection date _diffrn_detector.pdbx_collection_date | 2015-12-14 |
Detector _diffrn_detector.type | DECTRIS PILATUS 6M-F |
Wavelength(s) [Å] _diffrn_source.pdbx_wavelength_list | 1.0332 |
| Software | |
Data reduction _software.classification | XDS (Jan 26, 2018) |
Data scaling _software.classification | Aimless (0.7.4) |
Phasing _software.classification | PHENIX (1.10.1-2155) |
Model building _software.classification | Coot (0.8.9.2) |
Refinement _software.classification | PHENIX (1.13-2998) |
| General information | |
Spacegroup name _symmetry.space_group_name_H-M | H 3 |
Unit cell parameters _cell.length_{a,b,c} _cell.angle_{alpha,beta,gamma} | 120.661 120.661 256.002 90.0 90.0 120.0 |
Wavelength _diffrn_radiation_wavelength.wavelength | 1.03320 Å |
| Data quality metrics | Overall | InnerShell | OuterShell |
|---|---|---|---|
Low resolution limit [Å] _reflns.d_resolution_low _reflns_shell.d_res_low | 49.262 | 49.260 | 2.470 |
High resolution limit [Å] _reflns.d_resolution_high _reflns_shell.d_res_high | 2.400 | 10.180 | 2.400 |
Rmerge _reflns.pdbx_Rmerge_I_obs _reflns_shell.Rmerge_I_obs | 0.149 | 0.046 | 1.456 |
Rmeas _reflns.pdbx_Rrim_I_all _reflns_shell.pdbx_Rrim_I_all | 0.166 | 0.051 | 1.637 |
Rpim _reflns.pdbx_Rpim_I_all _reflns_shell.pdbx_Rpim_I_all | 0.074 | 0.022 | 0.741 |
Total number of observations _reflns_shell.number_measured_all | - | 3524 | 21700 |
Total number unique _reflns.number_obs _reflns_shell.number_unique_obs | 54344 | 706 | 4503 |
<I/σ(I)> _reflns.pdbx_netI_over_sigmaI _reflns_shell.pdbx_netI_over_sigmaI_obs | 8.00 | 27.30 | 1.00 |
Completeness [%] _reflns.percent_possible_obs _reflns_shell.percent_possible_all | 99.9 | 99.1 | 99.9 |
Multiplicity _reflns.pdbx_redundancy _reflns_shell.pdbx_redundancy | 5.0 | 5.0 | 4.8 |
CC(1/2) _reflns.pdbx_CC_half _reflns_shell.pdbx_CC_half | 0.994 | 0.997 | 0.460 |
| Refinement | |
|---|---|
PDB entry ID _entry.id | 6TA8 |
Deposition date _pdbx_database_status.recvd_initial_deposition_date | 2019-10-29 |
Resolution _refine.ls_d_res_low _refine.ls_d_res_high | 49.3 - 2.400 Å |
Rwork/Rfree _refine.ls_R_factor_R_work _refine.ls_R_factor_R_free | 0.2447 / 0.2759 |
Structure solution method _refine.pdbx_method_to_determine_struct | MOLECULAR REPLACEMENT |
Starting model (for MR) _refine.pdbx_starting_model | PHYRE2 model of 5ISX (residues 522-1071) |