| Experiment | |
|---|---|
Method _exptl.method | X-RAY DIFFRACTION |
Experimental protocol _diffrn_radiation.pdbx_diffrn_protocol | MAD |
Source type _diffrn_source.source | SYNCHROTRON |
Source details _diffrn_source.type | DIAMOND BEAMLINE I04 |
Synchrotron site _diffrn_source.pdbx_synchrotron_site | Diamond |
Beamline _diffrn_source.pdbx_synchrotron_beamline | I04 |
Temperature [K] _diffrn.ambient_temp | 93.15 |
Detector technology _diffrn_detector.detector | PIXEL |
Collection date _diffrn_detector.pdbx_collection_date | 2018-05-14 |
Detector _diffrn_detector.type | DECTRIS PILATUS 6M-F |
Wavelength(s) [Å] _diffrn_source.pdbx_wavelength_list | 1.03320 |
| Software | |
Data scaling _software.classification | XDS |
Phasing _software.classification | AutoSol |
Refinement _software.classification | PHENIX |
| General information | |
Spacegroup name _symmetry.space_group_name_H-M | P 21 21 21 |
Unit cell parameters _cell.length_{a,b,c} _cell.angle_{alpha,beta,gamma} | 90.821 124.646 140.728 90.0 90.0 90.0 |
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 | 46.654 | 46.654 | 1.380 |
High resolution limit [Å] _reflns.d_resolution_high _reflns_shell.d_res_high | 1.340 | 6.000 | 1.340 |
Rmerge _reflns.pdbx_Rmerge_I_obs _reflns_shell.Rmerge_I_obs | 0.127 | - | 8.369 |
Rmeas _reflns.pdbx_Rrim_I_all _reflns_shell.pdbx_Rrim_I_all | 0.132 | - | 9.304 |
| Rpim | - | - | - |
Total number of observations _reflns.pdbx_number_measured_all | 3076708 | - | - |
Total number unique _reflns.number_obs _reflns_shell.number_unique_obs | 209453 | 4296 | 2464 |
<I/σ(I)> _reflns.pdbx_netI_over_sigmaI _reflns_shell.meanI_over_sigI_obs | 7.57 | - | 0.10 |
Completeness [%] _reflns.percent_possible_obs _reflns_shell.percent_possible_all | 80.5 | 100.0 | 9.5 |
Multiplicity _reflns.pdbx_redundancy _reflns_shell.pdbx_redundancy | 10.8 | 12.9 | 1.4 |
CC(1/2) _reflns.pdbx_CC_half _reflns_shell.pdbx_CC_half | 0.998 | - | 0.147 |
| Refinement | |
|---|---|
PDB entry ID _entry.id | 6DTD |
Deposition date _pdbx_database_status.recvd_initial_deposition_date | 2018-06-15 |
Resolution _refine.ls_d_res_low _refine.ls_d_res_high | 46.7 - 1.650 Å |
Rwork/Rfree _refine.ls_R_factor_R_work _refine.ls_R_factor_R_free | 0.1532 / 0.1850 |
Structure solution method _refine.pdbx_method_to_determine_struct | MAD |