| 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 | 2019-05-24 |
Detector _diffrn_detector.type | DECTRIS PILATUS 6M-F |
Wavelength(s) [Å] _diffrn_source.pdbx_wavelength_list | 1.03320 |
| Software | |
Data reduction _software.classification | iMOSFLM |
Data scaling _software.classification | Aimless (0.7.4) |
Phasing _software.classification | PHASER |
Refinement _software.classification | REFMAC (5.8.0253) |
| General information | |
Spacegroup name _symmetry.space_group_name_H-M | P 2 21 21 |
Unit cell parameters _cell.length_{a,b,c} _cell.angle_{alpha,beta,gamma} | 37.15 85.31 95.03 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 | 63.480 | 47.510 | 1.940 |
High resolution limit [Å] _reflns.d_resolution_high _reflns_shell.d_res_high | 1.900 | 9.110 | 1.900 |
Rmerge _reflns.pdbx_Rmerge_I_obs _reflns_shell.Rmerge_I_obs | 5.441 | 0.096 | 0.136 |
Rmeas _reflns.pdbx_Rrim_I_all _reflns_shell.pdbx_Rrim_I_all | 0.597 | 0.101 | 15.103 |
Rpim _reflns.pdbx_Rpim_I_all _reflns_shell.pdbx_Rpim_I_all | 2.333 | 0.032 | 6.236 |
Total number of observations _reflns_shell.number_measured_all | - | 2826 | 10694 |
Total number unique _reflns.number_obs _reflns_shell.number_unique_obs | 24400 | 280 | 1522 |
<I/σ(I)> _reflns.pdbx_netI_over_sigmaI _reflns_shell.pdbx_netI_over_sigmaI_obs | 7.30 | 22.40 | 1.00 |
Completeness [%] _reflns.percent_possible_obs _reflns_shell.percent_possible_all | 99.2 | 99.2 | 97.8 |
Multiplicity _reflns.pdbx_redundancy _reflns_shell.pdbx_redundancy | 9.3 | 10.1 | 7.0 |
CC(1/2) _reflns.pdbx_CC_half _reflns_shell.pdbx_CC_half | 0.279 | 0.979 | 0.241 |
| Refinement | |
|---|---|
PDB entry ID _entry.id | 6SHM |
Deposition date _pdbx_database_status.recvd_initial_deposition_date | 2019-08-07 |
Resolution _refine.ls_d_res_low _refine.ls_d_res_high | 47.5 - 1.900 Å |
Rwork/Rfree _refine.ls_R_factor_R_work _refine.ls_R_factor_R_free | 0.1181 / 0.1722 |
Structure solution method _refine.pdbx_method_to_determine_struct | MOLECULAR REPLACEMENT |
Starting model (for MR) _refine.pdbx_starting_model | 6SHD |