| 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 | 2017-03-22 |
Detector _diffrn_detector.type | BRUKER PHOTON 100 |
Wavelength(s) [Å] _diffrn_source.pdbx_wavelength_list | 1.54 |
| Software | |
Data reduction _software.classification | PROTEUM PLUS |
Data scaling _software.classification | Aimless (0.5.21) |
Phasing _software.classification | PHASER |
Refinement _software.classification | REFMAC (5.8.0222) |
| General information | |
Spacegroup name _symmetry.space_group_name_H-M | P 1 21 1 |
Unit cell parameters _cell.length_{a,b,c} _cell.angle_{alpha,beta,gamma} | 53.553 118.151 82.863 90.00 100.88 90.00 |
Wavelength _diffrn_radiation_wavelength.wavelength | 1.54000 Å |
| Data quality metrics | Overall | OuterShell |
|---|---|---|
Low resolution limit [Å] _reflns.d_resolution_low _reflns_shell.d_res_low | 20.640 | 1.950 |
High resolution limit [Å] _reflns.d_resolution_high _reflns_shell.d_res_high | 1.910 | 1.910 |
Rmerge _reflns.pdbx_Rmerge_I_obs _reflns_shell.Rmerge_I_obs | 0.075 | 0.465 |
Rmeas _reflns.pdbx_Rrim_I_all _reflns_shell.pdbx_Rrim_I_all | 0.081 | 0.533 |
Rpim _reflns.pdbx_Rpim_I_all _reflns_shell.pdbx_Rpim_I_all | 0.029 | 0.253 |
Total number of observations _reflns.pdbx_number_measured_all _reflns_shell.number_measured_all | 547491 | 15402 |
Total number unique _reflns.number_obs _reflns_shell.number_unique_obs | 77292 | 3948 |
<I/σ(I)> _reflns.pdbx_netI_over_sigmaI _reflns_shell.pdbx_netI_over_sigmaI_obs | 16.90 | 3.30 |
Completeness [%] _reflns.percent_possible_obs _reflns_shell.percent_possible_all | 99.0 | 86.2 |
Multiplicity _reflns.pdbx_redundancy _reflns_shell.pdbx_redundancy | 7.1 | 3.9 |
CC(1/2) _reflns.pdbx_CC_half _reflns_shell.pdbx_CC_half | 0.998 | 0.834 |
| Refinement | |
|---|---|
PDB entry ID _entry.id | 7CU1 |
Deposition date _pdbx_database_status.recvd_initial_deposition_date | 2020-08-20 |
Resolution _refine.ls_d_res_low _refine.ls_d_res_high | 20.6 - 1.910 Å |
Rwork/Rfree _refine.ls_R_factor_R_work _refine.ls_R_factor_R_free | 0.1740 / 0.2200 |
Structure solution method _refine.pdbx_method_to_determine_struct | MOLECULAR REPLACEMENT |
Starting model (for MR) _refine.pdbx_starting_model | 5HY5 |