| 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, EMBL c/o DESY BEAMLINE P14 (MX2) |
Synchrotron site _diffrn_source.pdbx_synchrotron_site | PETRA III, EMBL c/o DESY |
Beamline _diffrn_source.pdbx_synchrotron_beamline | P14 (MX2) |
Temperature [K] _diffrn.ambient_temp | 100 |
Detector technology _diffrn_detector.detector | PIXEL |
Collection date _diffrn_detector.pdbx_collection_date | 2019-05-25 |
Detector _diffrn_detector.type | DECTRIS EIGER X 16M |
Wavelength(s) [Å] _diffrn_source.pdbx_wavelength_list | 0.9762 |
| Software | |
Data reduction _software.classification | XDS (20190315) |
Data scaling _software.classification | XDS (20190315) |
Phasing _software.classification | PHASER (2.8.3) |
Refinement #1 _software.classification | BUSTER |
Refinement #2 _software.classification | PHENIX (1.16_3549) |
| 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} | 50.074 96.791 107.780 68.586 76.842 85.827 |
Wavelength _diffrn_radiation_wavelength.wavelength | 0.97620 Å |
| Data quality metrics | Overall | InnerShell | OuterShell |
|---|---|---|---|
Low resolution limit [Å] _reflns.d_resolution_low _reflns_shell.d_res_low | 48.760 | 48.760 | 3.710 |
High resolution limit [Å] _reflns.d_resolution_high _reflns_shell.d_res_high | 3.500 | 10.280 | 3.500 |
| Rmerge | - | - | - |
Rmeas _reflns.pdbx_Rrim_I_all _reflns_shell.pdbx_Rrim_I_all | 0.233 | 0.058 | 1.852 |
| Rpim | - | - | - |
| Total number of observations | - | - | - |
Total number unique _reflns.number_obs _reflns_shell.number_unique_obs | 21609 | 821 | 3445 |
<I/σ(I)> _reflns.pdbx_netI_over_sigmaI _reflns_shell.meanI_over_sigI_obs | 5.49 | 23.46 | 0.77 |
Completeness [%] _reflns.percent_possible_obs _reflns_shell.percent_possible_all | 92.9 | 89.6 | 91.9 |
Multiplicity _reflns.pdbx_redundancy _reflns_shell.pdbx_redundancy | 4.1 | 4.0 | 4.1 |
CC(1/2) _reflns.pdbx_CC_half _reflns_shell.pdbx_CC_half | 0.992 | 0.996 | 0.578 |
| Refinement | |
|---|---|
PDB entry ID _entry.id | 6SMC |
Deposition date _pdbx_database_status.recvd_initial_deposition_date | 2019-08-21 |
Resolution _refine.ls_d_res_low _refine.ls_d_res_high | 48.8 - 3.500 Å |
Rwork/Rfree _refine.ls_R_factor_R_work _refine.ls_R_factor_R_free | 0.2787 / 0.3098 |
Structure solution method _refine.pdbx_method_to_determine_struct | MOLECULAR REPLACEMENT |
Starting model (for MR) _refine.pdbx_starting_model | 6SFF |