| 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-D |
Synchrotron site _diffrn_source.pdbx_synchrotron_site | APS |
Beamline _diffrn_source.pdbx_synchrotron_beamline | 23-ID-D |
Temperature [K] _diffrn.ambient_temp | 100 |
Detector technology _diffrn_detector.detector | PIXEL |
Collection date _diffrn_detector.pdbx_collection_date | 2016-07-18 |
Detector _diffrn_detector.type | DECTRIS PILATUS3 6M |
Wavelength(s) [Å] _diffrn_source.pdbx_wavelength_list | 1.03322 |
| Software | |
Data reduction _software.classification | XDS |
Data scaling _software.classification | Aimless (0.3.11) |
Phasing #1 _software.classification | PHASER |
Phasing #2 _software.classification | PHASER |
Refinement _software.classification | PHENIX |
| General information | |
Spacegroup name _symmetry.space_group_name_H-M | I 1 2 1 |
Unit cell parameters _cell.length_{a,b,c} _cell.angle_{alpha,beta,gamma} | 106.314 107.332 176.036 90.00 107.27 90.00 |
Wavelength _diffrn_radiation_wavelength.wavelength | 1.03322 Å |
| Data quality metrics | Overall | InnerShell | OuterShell |
|---|---|---|---|
Low resolution limit [Å] _reflns.d_resolution_low _reflns_shell.d_res_low | 29.681 | 29.680 | 2.890 |
High resolution limit [Å] _reflns.d_resolution_high _reflns_shell.d_res_high | 2.790 | 10.810 | 2.790 |
Rmerge _reflns.pdbx_Rmerge_I_obs _reflns_shell.Rmerge_I_obs | 0.108 | 0.025 | 1.130 |
Rmeas _reflns.pdbx_Rrim_I_all _reflns_shell.pdbx_Rrim_I_all | 0.117 | 0.027 | 1.222 |
Rpim _reflns.pdbx_Rpim_I_all _reflns_shell.pdbx_Rpim_I_all | 0.044 | 0.011 | 0.460 |
| Total number of observations | - | - | - |
Total number unique _reflns.number_obs | 46553 | - | - |
<I/σ(I)> _reflns.pdbx_netI_over_sigmaI | 15.00 | - | - |
Completeness [%] _reflns.percent_possible_obs _reflns_shell.percent_possible_all | 99.0 | 95.0 | 93.9 |
Multiplicity _reflns.pdbx_redundancy _reflns_shell.pdbx_redundancy | 6.9 | 6.5 | 6.8 |
CC(1/2) _reflns.pdbx_CC_half _reflns_shell.pdbx_CC_half | 0.998 | 0.999 | 0.665 |
| Refinement | |
|---|---|
PDB entry ID _entry.id | 5VI4 |
Deposition date _pdbx_database_status.recvd_initial_deposition_date | 2017-04-13 |
Resolution _refine.ls_d_res_low _refine.ls_d_res_high | 29.7 - 2.792 Å |
Rwork/Rfree _refine.ls_R_factor_R_work _refine.ls_R_factor_R_free | 0.2121 / 0.2672 |
Structure solution method _refine.pdbx_method_to_determine_struct | MOLECULAR REPLACEMENT |
Starting model (for MR) _refine.pdbx_starting_model | 4KC3, 4YFD |