| 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 | CLSI BEAMLINE 08B1-1 |
Synchrotron site _diffrn_source.pdbx_synchrotron_site | CLSI |
Beamline _diffrn_source.pdbx_synchrotron_beamline | 08B1-1 |
Temperature [K] _diffrn.ambient_temp | 100 |
Detector technology _diffrn_detector.detector | CCD |
Collection date _diffrn_detector.pdbx_collection_date | 2019-09-05 |
Detector _diffrn_detector.type | RAYONIX MX300HE |
Wavelength(s) [Å] _diffrn_source.pdbx_wavelength_list | 1 |
| Software | |
Data reduction _software.classification | DIALS |
Data scaling _software.classification | DIALS |
Phasing _software.classification | MOLREP |
Refinement #1 _software.classification | PHENIX (1.20.1_4487) |
Refinement #2 _software.classification | REFMAC (8.0.006) |
| 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} | 134.131 146.952 151.094 82.7 84.0 70.8 |
Wavelength _diffrn_radiation_wavelength.wavelength | 1.00000 Å |
| Data quality metrics | Overall | OuterShell |
|---|---|---|
Low resolution limit [Å] _reflns.d_resolution_low _reflns_shell.d_res_low | 74.800 | 2.750 |
High resolution limit [Å] _reflns.d_resolution_high _reflns_shell.d_res_high | 2.650 | 2.650 |
Rmerge _reflns.pdbx_Rmerge_I_obs _reflns_shell.Rmerge_I_obs | 0.118 | 0.757 |
Rmeas _reflns.pdbx_Rrim_I_all _reflns_shell.pdbx_Rrim_I_all | 0.137 | 0.884 |
Rpim _reflns.pdbx_Rpim_I_all _reflns_shell.pdbx_Rpim_I_all | 0.070 | 0.453 |
| Total number of observations | - | - |
Total number unique _reflns.number_obs _reflns_shell.number_unique_obs | 304269 | 29413 |
<I/σ(I)> _reflns.pdbx_netI_over_sigmaI _reflns_shell.meanI_over_sigI_obs | 10.40 | 2.00 |
Completeness [%] _reflns.percent_possible_obs _reflns_shell.percent_possible_all | 97.1 | 93.8 |
Multiplicity _reflns.pdbx_redundancy _reflns_shell.pdbx_redundancy | 3.8 | 3.7 |
CC(1/2) _reflns.pdbx_CC_half _reflns_shell.pdbx_CC_half | 0.930 | 0.720 |
| Refinement | |
|---|---|
PDB entry ID _entry.id | 8E1U |
Deposition date _pdbx_database_status.recvd_initial_deposition_date | 2022-08-11 |
Resolution _refine.ls_d_res_low _refine.ls_d_res_high | 74.8 - 2.650 Å |
Rwork/Rfree _refine.ls_R_factor_R_work _refine.ls_R_factor_R_free | 0.1806 / 0.2230 |
Structure solution method _refine.pdbx_method_to_determine_struct | MOLECULAR REPLACEMENT |
Starting model (for MR) _refine.pdbx_starting_model | PDB entry 6K31 |