| 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 19-ID |
Synchrotron site _diffrn_source.pdbx_synchrotron_site | APS |
Beamline _diffrn_source.pdbx_synchrotron_beamline | 19-ID |
Temperature [K] _diffrn.ambient_temp | 80 |
Detector technology _diffrn_detector.detector | PIXEL |
Collection date _diffrn_detector.pdbx_collection_date | 2016-07-20 |
Detector _diffrn_detector.type | DECTRIS PILATUS3 6M |
Wavelength(s) [Å] _diffrn_source.pdbx_wavelength_list | 0.97925 |
| Software | |
Data reduction _software.classification | iMOSFLM (7.2.1) |
Data scaling _software.classification | Aimless (0.5.17) |
Phasing _software.classification | PHASER (2.57) |
Refinement _software.classification | PHENIX (1.12_2829) |
| General information | |
Spacegroup name _symmetry.space_group_name_H-M | P 41 21 2 |
Unit cell parameters _cell.length_{a,b,c} _cell.angle_{alpha,beta,gamma} | 229.47 229.47 304.05 90.0 90.0 90.0 |
Wavelength _diffrn_radiation_wavelength.wavelength | 0.97925 Å |
| Data quality metrics | Overall | InnerShell | OuterShell |
|---|---|---|---|
Low resolution limit [Å] _reflns.d_resolution_low _reflns_shell.d_res_low | 50.960 | 50.960 | 4.200 |
High resolution limit [Å] _reflns.d_resolution_high _reflns_shell.d_res_high | 4.100 | 18.790 | 4.100 |
Rmerge _reflns.pdbx_Rmerge_I_obs _reflns_shell.Rmerge_I_obs | 0.364 | 0.055 | 1.545 |
Rmeas _reflns.pdbx_Rrim_I_all _reflns_shell.pdbx_Rrim_I_all | 0.380 | 0.060 | 1.608 |
Rpim _reflns.pdbx_Rpim_I_all _reflns_shell.pdbx_Rpim_I_all | 0.108 | 0.021 | 0.443 |
Total number of observations _reflns.pdbx_number_measured_all _reflns_shell.number_measured_all | 785734 | 6056 | 57821 |
Total number unique _reflns.number_obs _reflns_shell.number_unique_obs | 64175 | 743 | 4439 |
<I/σ(I)> _reflns.pdbx_netI_over_sigmaI _reflns_shell.pdbx_netI_over_sigmaI_obs | 6.30 | 24.90 | 1.90 |
Completeness [%] _reflns.percent_possible_obs _reflns_shell.percent_possible_all | 99.9 | 94.7 | 100.0 |
Multiplicity _reflns.pdbx_redundancy _reflns_shell.pdbx_redundancy | 12.2 | 8.2 | 13.0 |
CC(1/2) _reflns.pdbx_CC_half _reflns_shell.pdbx_CC_half | 0.995 | 0.997 | 0.609 |
| Refinement | |
|---|---|
PDB entry ID _entry.id | 6APD |
Deposition date _pdbx_database_status.recvd_initial_deposition_date | 2017-08-17 |
Resolution _refine.ls_d_res_low _refine.ls_d_res_high | 51.0 - 4.100 Å |
Rwork/Rfree _refine.ls_R_factor_R_work _refine.ls_R_factor_R_free | 0.2037 / 0.2562 |
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 |