| 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 | PAL/PLS BEAMLINE 11C |
Synchrotron site _diffrn_source.pdbx_synchrotron_site | PAL/PLS |
Beamline _diffrn_source.pdbx_synchrotron_beamline | 11C |
Temperature [K] _diffrn.ambient_temp | 193 |
Detector technology _diffrn_detector.detector | PIXEL |
Collection date _diffrn_detector.pdbx_collection_date | 2020-07-11 |
Detector _diffrn_detector.type | DECTRIS PILATUS3 6M |
Wavelength(s) [Å] _diffrn_source.pdbx_wavelength_list | 0.97942 |
| Software | |
Data reduction _software.classification | HKL-2000 |
Data scaling _software.classification | HKL-2000 |
Phasing _software.classification | MOLREP |
Refinement _software.classification | REFMAC (5.8.0258) |
| 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} | 85.971 109.429 153.854 98.14 98.18 89.97 |
Wavelength _diffrn_radiation_wavelength.wavelength | 0.97942 Å |
| Data quality metrics | Overall | InnerShell | OuterShell |
|---|---|---|---|
Low resolution limit [Å] _reflns.d_resolution_low _reflns_shell.d_res_low | 50.000 | 50.000 | 3.590 |
High resolution limit [Å] _reflns.d_resolution_high _reflns_shell.d_res_high | 3.530 | 9.560 | 3.530 |
Rmerge _reflns.pdbx_Rmerge_I_obs _reflns_shell.Rmerge_I_obs | 0.186 | 0.065 | 0.786 |
Rmeas _reflns.pdbx_Rrim_I_all _reflns_shell.pdbx_Rrim_I_all | 0.220 | 0.076 | 0.938 |
Rpim _reflns.pdbx_Rpim_I_all _reflns_shell.pdbx_Rpim_I_all | 0.115 | 0.039 | 0.507 |
Total number of observations _reflns.pdbx_number_measured_all | 216134 | - | - |
Total number unique _reflns.number_obs _reflns_shell.number_unique_obs | 62046 | 3107 | 3044 |
<I/σ(I)> _reflns.pdbx_netI_over_sigmaI | 2.80 | - | - |
Completeness [%] _reflns.percent_possible_obs _reflns_shell.percent_possible_all | 91.9 | 92.0 | 88.9 |
Multiplicity _reflns.pdbx_redundancy _reflns_shell.pdbx_redundancy | 3.5 | 3.7 | 3.2 |
CC(1/2) _reflns_shell.pdbx_CC_half | - | 0.993 | 0.968 |
| Refinement | |
|---|---|
PDB entry ID _entry.id | 7CWV |
Deposition date _pdbx_database_status.recvd_initial_deposition_date | 2020-08-31 |
Resolution _refine.ls_d_res_low _refine.ls_d_res_high | 49.7 - 3.530 Å |
Rwork/Rfree _refine.ls_R_factor_R_work _refine.ls_R_factor_R_free | 0.2217 / 0.3321 |
Structure solution method _refine.pdbx_method_to_determine_struct | MOLECULAR REPLACEMENT |
Starting model (for MR) _refine.pdbx_starting_model | 2AJT |