| 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 | ALS BEAMLINE 5.0.3 |
Synchrotron site _diffrn_source.pdbx_synchrotron_site | ALS |
Beamline _diffrn_source.pdbx_synchrotron_beamline | 5.0.3 |
Temperature [K] _diffrn.ambient_temp | 100 |
Detector technology _diffrn_detector.detector | CCD |
Collection date _diffrn_detector.pdbx_collection_date | 2017-04-01 |
Detector _diffrn_detector.type | ADSC QUANTUM 315r |
Wavelength(s) [Å] _diffrn_source.pdbx_wavelength_list | 0.9765 |
| Software | |
Data reduction _software.classification | XDS (May 1, 2016) |
Data scaling _software.classification | Aimless (0.5.31) |
Phasing _software.classification | PHASER (2.7.16) |
Refinement _software.classification | PHENIX (1.11.1) |
| General information | |
Spacegroup name _symmetry.space_group_name_H-M | P 31 2 1 |
Unit cell parameters _cell.length_{a,b,c} _cell.angle_{alpha,beta,gamma} | 46.428 46.428 82.195 90.0 90.0 120.0 |
Wavelength _diffrn_radiation_wavelength.wavelength | 0.97650 Å |
| Data quality metrics | Overall | InnerShell | OuterShell |
|---|---|---|---|
Low resolution limit [Å] _reflns.d_resolution_low _reflns_shell.d_res_low | 36.118 | 41.100 | 2.500 |
High resolution limit [Å] _reflns.d_resolution_high _reflns_shell.d_res_high | 2.410 | 9.020 | 2.410 |
Rmerge _reflns.pdbx_Rmerge_I_obs _reflns_shell.Rmerge_I_obs | 0.053 | 0.021 | 0.531 |
Rmeas _reflns.pdbx_Rrim_I_all _reflns_shell.pdbx_Rrim_I_all | 0.055 | 0.022 | 0.544 |
Rpim _reflns.pdbx_Rpim_I_all _reflns_shell.pdbx_Rpim_I_all | 0.012 | 0.006 | 0.117 |
Total number of observations _reflns.pdbx_number_measured_all | 88698 | - | - |
Total number unique _reflns.number_obs _reflns_shell.number_unique_obs | 4275 | 106 | 436 |
<I/σ(I)> _reflns.pdbx_netI_over_sigmaI | 48.00 | - | - |
Completeness [%] _reflns.percent_possible_obs _reflns_shell.percent_possible_all | 100.0 | 98.8 | 100.0 |
Multiplicity _reflns.pdbx_redundancy _reflns_shell.pdbx_redundancy | 20.7 | 16.0 | 21.3 |
CC(1/2) _reflns.pdbx_CC_half _reflns_shell.pdbx_CC_half | 1.000 | 1.000 | 0.983 |
| Refinement | |
|---|---|
PDB entry ID _entry.id | 6AR5 |
Deposition date _pdbx_database_status.recvd_initial_deposition_date | 2017-08-21 |
Resolution _refine.ls_d_res_low _refine.ls_d_res_high | 36.1 - 2.413 Å |
Rwork/Rfree _refine.ls_R_factor_R_work _refine.ls_R_factor_R_free | 0.1854 / 0.2121 |
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 |