| Experiment | |
|---|---|
Method _exptl.method | X-RAY DIFFRACTION |
Experimental protocol _diffrn_radiation.pdbx_diffrn_protocol | SINGLE WAVELENGTH |
Source type _diffrn_source.source | ROTATING ANODE |
Source details _diffrn_source.type | RIGAKU MICROMAX-007 HF |
Temperature [K] _diffrn.ambient_temp | 100 |
Detector technology _diffrn_detector.detector | IMAGE PLATE |
Collection date _diffrn_detector.pdbx_collection_date | 2017-06-26 |
Detector _diffrn_detector.type | RIGAKU RAXIS IV++ |
Wavelength(s) [Å] _diffrn_source.pdbx_wavelength_list | 1.54187 |
| Software | |
Data collection _software.classification | HKL-3000 |
Data reduction _software.classification | XDS (Jun 30, 2023 BUILT=20230630) |
Data scaling _software.classification | XSCALE (Jun 30, 2023 BUILT=20230630) |
Phasing _software.classification | PHASER (2.8.3) |
Model building _software.classification | Coot (0.9.8.95) |
Refinement _software.classification | REFMAC (5.8.0430) |
| General information | |
Spacegroup name _symmetry.space_group_name_H-M | P 6 |
Unit cell parameters _cell.length_{a,b,c} _cell.angle_{alpha,beta,gamma} | 189.26 189.26 45.88 90.0 90.0 120.0 |
Wavelength _diffrn_radiation_wavelength.wavelength | 1.54187 Å |
| Data quality metrics | Overall | InnerShell | OuterShell |
|---|---|---|---|
Low resolution limit [Å] _reflns.d_resolution_low _reflns_shell.d_res_low | 35.770 | 35.770 | 4.200 |
High resolution limit [Å] _reflns.d_resolution_high _reflns_shell.d_res_high | 3.400 | 4.200 | 3.400 |
Rmerge _reflns.pdbx_Rmerge_I_obs _reflns_shell.Rmerge_I_obs | 0.412 | 0.338 | 1.473 |
Rmeas _reflns.pdbx_Rrim_I_all _reflns_shell.pdbx_Rrim_I_all | 0.435 | 0.357 | 1.553 |
Rpim _reflns.pdbx_Rpim_I_all _reflns_shell.pdbx_Rpim_I_all | 0.140 | 0.116 | 0.488 |
| Total number of observations | - | - | - |
Total number unique _reflns.number_obs _reflns_shell.number_unique_obs | 9185 | 7111 | 2074 |
<I/σ(I)> _reflns.pdbx_netI_over_sigmaI _reflns_shell.meanI_over_sigI_obs | 4.90 | 5.80 | 1.90 |
Completeness [%] _reflns.percent_possible_obs _reflns_shell.percent_possible_all | 68.9 | 99.5 | 33.5 |
Multiplicity _reflns.pdbx_redundancy _reflns_shell.pdbx_redundancy | 9.6 | 9.6 | 9.8 |
CC(1/2) _reflns.pdbx_CC_half _reflns_shell.pdbx_CC_half | 0.994 | 0.995 | 0.583 |
| Refinement | |
|---|---|
PDB entry ID _entry.id | 9D77 |
Deposition date _pdbx_database_status.recvd_initial_deposition_date | 2024-08-16 |
Resolution _refine.ls_d_res_low _refine.ls_d_res_high | 35.8 - 3.400 Å |
Rwork/Rfree _refine.ls_R_factor_R_work _refine.ls_R_factor_R_free | 0.2967 / 0.3348 |
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 |