| 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 | BRUKER D8 QUEST |
Temperature [K] _diffrn.ambient_temp | 100 |
Detector technology _diffrn_detector.detector | CMOS |
Collection date _diffrn_detector.pdbx_collection_date | 2017-07-17 |
Detector _diffrn_detector.type | BRUKER PHOTON 100 |
Wavelength(s) [Å] _diffrn_source.pdbx_wavelength_list | 1.54 |
| Software | |
Data scaling _software.classification | Aimless (0.5.21) |
Phasing _software.classification | PHASER |
Refinement _software.classification | REFMAC (5.8.0103) |
| General information | |
Spacegroup name _symmetry.space_group_name_H-M | C 1 2 1 |
Unit cell parameters _cell.length_{a,b,c} _cell.angle_{alpha,beta,gamma} | 101.623 58.727 236.139 90.00 90.32 90.00 |
Wavelength _diffrn_radiation_wavelength.wavelength | 1.54000 Å |
| Data quality metrics | Overall | InnerShell | OuterShell |
|---|---|---|---|
Low resolution limit [Å] _reflns.d_resolution_low _reflns_shell.d_res_low | 19.810 | 19.810 | 2.470 |
High resolution limit [Å] _reflns.d_resolution_high _reflns_shell.d_res_high | 2.400 | 9.900 | 2.400 |
Rmerge _reflns.pdbx_Rmerge_I_obs _reflns_shell.Rmerge_I_obs | 0.090 | 0.051 | 0.381 |
Rmeas _reflns.pdbx_Rrim_I_all _reflns_shell.pdbx_Rrim_I_all | 0.097 | 0.057 | 0.439 |
Rpim _reflns.pdbx_Rpim_I_all _reflns_shell.pdbx_Rpim_I_all | 0.037 | 0.024 | 0.211 |
Total number of observations _reflns.pdbx_number_measured_all | 342285 | - | - |
Total number unique _reflns.number_obs _reflns_shell.number_unique_obs | 52746 | 579 | 4597 |
<I/σ(I)> _reflns.pdbx_netI_over_sigmaI | 14.80 | - | - |
Completeness [%] _reflns.percent_possible_obs _reflns_shell.percent_possible_all | 96.1 | 70.2 | 96.5 |
Multiplicity _reflns.pdbx_redundancy _reflns_shell.pdbx_redundancy | 6.5 | 4.4 | 3.8 |
CC(1/2) _reflns.pdbx_CC_half _reflns_shell.pdbx_CC_half | 0.998 | 0.998 | 0.948 |
| Refinement | |
|---|---|
PDB entry ID _entry.id | 5YG3 |
Deposition date _pdbx_database_status.recvd_initial_deposition_date | 2017-09-22 |
Resolution _refine.ls_d_res_low _refine.ls_d_res_high | 19.8 - 2.400 Å |
Rwork/Rfree _refine.ls_R_factor_R_work _refine.ls_R_factor_R_free | 0.2222 / 0.3000 |
Structure solution method _refine.pdbx_method_to_determine_struct | MOLECULAR REPLACEMENT |
Starting model (for MR) _refine.pdbx_starting_model | 4TMR |