| 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 | LNLS SIRIUS BEAMLINE MANACA |
Synchrotron site _diffrn_source.pdbx_synchrotron_site | LNLS SIRIUS |
Beamline _diffrn_source.pdbx_synchrotron_beamline | MANACA |
Temperature [K] _diffrn.ambient_temp | 100 |
Detector technology _diffrn_detector.detector | PIXEL |
Collection date _diffrn_detector.pdbx_collection_date | 2021-12-01 |
Detector _diffrn_detector.type | DECTRIS PILATUS 2M |
Wavelength(s) [Å] _diffrn_source.pdbx_wavelength_list | 0.9772 |
| Software | |
Data collection _software.classification | MxCuBE |
Data reduction _software.classification | XDS |
Data scaling _software.classification | SCALA |
Phasing _software.classification | BALBES |
Refinement #1 _software.classification | REFMAC (5.8.0258) |
Refinement #2 _software.classification | PDB-REDO |
| 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} | 39.160 40.112 56.511 93.585 94.403 111.925 |
Wavelength _diffrn_radiation_wavelength.wavelength | 0.97720 Å |
| Data quality metrics | Overall | OuterShell |
|---|---|---|
Low resolution limit [Å] _reflns.d_resolution_low _reflns_shell.d_res_low | 37.057 | 1.222 |
High resolution limit [Å] _reflns.d_resolution_high _reflns_shell.d_res_high | 1.180 | 1.180 |
Rmerge _reflns.pdbx_Rmerge_I_obs _reflns_shell.Rmerge_I_obs | 0.058 | 0.092 |
Rmeas _reflns.pdbx_Rrim_I_all _reflns_shell.pdbx_Rrim_I_all | 0.069 | 0.108 |
Rpim _reflns.pdbx_Rpim_I_all _reflns_shell.pdbx_Rpim_I_all | 0.037 | 0.057 |
| Total number of observations | - | - |
Total number unique _reflns.number_obs _reflns_shell.number_unique_obs | 96920 | 8699 |
<I/σ(I)> _reflns.pdbx_netI_over_sigmaI _reflns_shell.meanI_over_sigI_obs | 16.96 | 10.72 |
Completeness [%] _reflns.percent_possible_obs | 93.1 | - |
Multiplicity _reflns.pdbx_redundancy | 3.6 | - |
CC(1/2) _reflns.pdbx_CC_half _reflns_shell.pdbx_CC_half | 0.994 | 0.988 |
| Refinement | |
|---|---|
PDB entry ID _entry.id | 9BCY |
Deposition date _pdbx_database_status.recvd_initial_deposition_date | 2024-04-10 |
Resolution _refine.ls_d_res_low _refine.ls_d_res_high | 37.1 - 1.180 Å |
Rwork/Rfree _refine.ls_R_factor_R_work _refine.ls_R_factor_R_free | 0.1648 / 0.1806 |
Structure solution method _refine.pdbx_method_to_determine_struct | MOLECULAR REPLACEMENT |
Starting model (for MR) _refine.pdbx_starting_model | WARNING: no starting model (for MR) given |