| 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 | PETRA III, DESY BEAMLINE P11 |
Synchrotron site _diffrn_source.pdbx_synchrotron_site | PETRA III, DESY |
Beamline _diffrn_source.pdbx_synchrotron_beamline | P11 |
Temperature [K] _diffrn.ambient_temp | 100 |
Detector technology _diffrn_detector.detector | PIXEL |
Collection date _diffrn_detector.pdbx_collection_date | 2015-06-12 |
Detector _diffrn_detector.type | DECTRIS PILATUS 6M-F |
Wavelength(s) [Å] _diffrn_source.pdbx_wavelength_list | 1.0332 |
| Software | |
Data reduction _software.classification | XDS |
Data scaling _software.classification | Aimless |
Phasing _software.classification | Arcimboldo |
Model building #1 _software.classification | SHELXE |
Model building #2 _software.classification | Coot |
Refinement _software.classification | PHENIX (1.17rc1_3603) |
| General information | |
Spacegroup name _symmetry.space_group_name_H-M | P 1 |
Unit cell parameters _cell.length_{a,b,c} _cell.angle_{alpha,beta,gamma} | 33.004 33.028 41.338 93.92 103.17 118.33 |
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 | 39.390 | 39.390 | 1.370 |
High resolution limit [Å] _reflns.d_resolution_high _reflns_shell.d_res_high | 1.350 | 7.390 | 1.350 |
Rmerge _reflns.pdbx_Rmerge_I_obs _reflns_shell.Rmerge_I_obs | 0.037 | 0.021 | 0.832 |
Rmeas _reflns.pdbx_Rrim_I_all _reflns_shell.pdbx_Rrim_I_all | 0.044 | 0.025 | 1.001 |
Rpim _reflns.pdbx_Rpim_I_all _reflns_shell.pdbx_Rpim_I_all | 0.023 | 0.012 | 0.549 |
Total number of observations _reflns.pdbx_number_measured_all _reflns_shell.number_measured_all | 105451 | 733 | 4731 |
Total number unique _reflns.number_obs _reflns_shell.number_unique_obs | 30273 | 193 | 1508 |
<I/σ(I)> _reflns.pdbx_netI_over_sigmaI _reflns_shell.pdbx_netI_over_sigmaI_obs | 17.70 | 48.40 | 1.70 |
Completeness [%] _reflns.percent_possible_obs _reflns_shell.percent_possible_all | 94.0 | 97.5 | 91.7 |
Multiplicity _reflns.pdbx_redundancy _reflns_shell.pdbx_redundancy | 3.5 | 3.8 | 3.1 |
CC(1/2) _reflns.pdbx_CC_half _reflns_shell.pdbx_CC_half | 0.999 | 1.000 | 0.731 |
| Refinement | |
|---|---|
PDB entry ID _entry.id | 6TCB |
Deposition date _pdbx_database_status.recvd_initial_deposition_date | 2019-11-05 |
Resolution _refine.ls_d_res_low _refine.ls_d_res_high | 39.4 - 1.350 Å |
Rwork/Rfree _refine.ls_R_factor_R_work _refine.ls_R_factor_R_free | 0.1499 / 0.1646 |
Structure solution method _refine.pdbx_method_to_determine_struct | AB INITIO PHASING |