| 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 | NSLS-II BEAMLINE 19-ID |
Synchrotron site _diffrn_source.pdbx_synchrotron_site | NSLS-II |
Beamline _diffrn_source.pdbx_synchrotron_beamline | 19-ID |
Temperature [K] _diffrn.ambient_temp | 100 |
Detector technology _diffrn_detector.detector | PIXEL |
Collection date _diffrn_detector.pdbx_collection_date | 2024-11-08 |
Detector _diffrn_detector.type | DECTRIS EIGER2 XE 9M |
Wavelength(s) [Å] _diffrn_source.pdbx_wavelength_list | 1.0 |
| Software | |
Data reduction _software.classification | HKL-2000 |
Data scaling _software.classification | HKL-2000 |
Phasing _software.classification | PHASER |
Refinement _software.classification | PHENIX (1.20.1_4487: ???) |
| 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} | 67.253 77.184 77.361 114.44 98.16 110.50 |
Wavelength _diffrn_radiation_wavelength.wavelength | 1.00000 Å |
| Data quality metrics | Overall | InnerShell | OuterShell |
|---|---|---|---|
Low resolution limit [Å] _reflns.d_resolution_low _reflns_shell.d_res_low | 50.000 | 3.120 | 1.500 |
High resolution limit [Å] _reflns.d_resolution_high _reflns_shell.d_res_high | 1.450 | 2.480 | 1.450 |
Rmerge _reflns.pdbx_Rmerge_I_obs _reflns_shell.Rmerge_I_obs | 0.060 | 0.051 | 0.347 |
Rmeas _reflns.pdbx_Rrim_I_all _reflns_shell.pdbx_Rrim_I_all | 0.072 | 0.061 | 0.414 |
Rpim _reflns.pdbx_Rpim_I_all _reflns_shell.pdbx_Rpim_I_all | 0.039 | 0.033 | 0.223 |
Total number of observations _reflns.pdbx_number_measured_all | 712116 | - | - |
Total number unique _reflns.number_obs _reflns_shell.number_unique_obs | 210513 | 21317 | 19980 |
<I/σ(I)> _reflns.pdbx_netI_over_sigmaI | 12.20 | - | - |
Completeness [%] _reflns.percent_possible_obs _reflns_shell.percent_possible_all | 95.0 | 96.3 | 90.3 |
Multiplicity _reflns.pdbx_redundancy _reflns_shell.pdbx_redundancy | 3.4 | 3.3 | 3.3 |
CC(1/2) _reflns.pdbx_CC_half _reflns_shell.pdbx_CC_half | 0.991 | 0.995 | 0.896 |
| Refinement | |
|---|---|
PDB entry ID _entry.id | 9MHR |
Deposition date _pdbx_database_status.recvd_initial_deposition_date | 2024-12-12 |
Resolution _refine.ls_d_res_low _refine.ls_d_res_high | 41.1 - 1.500 Å |
Rwork/Rfree _refine.ls_R_factor_R_work _refine.ls_R_factor_R_free | 0.1665 / 0.1819 |
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 |