| 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 | CCD |
Collection date _diffrn_detector.pdbx_collection_date | 2020-10-23 |
Detector _diffrn_detector.type | RIGAKU SATURN 944+ |
Wavelength(s) [Å] _diffrn_source.pdbx_wavelength_list | 1.54178 |
| Software | |
Data reduction _software.classification | MOSFLM (Andrew G.W. Leslie; andrew@mrc-lmb.cam.ac.uk) |
Data scaling _software.classification | Aimless (0.7.4; 13/12/18; Phil Evans) |
Phasing _software.classification | MOLREP (Alexei Vaguine; alexei@ysbl.york.ac.uk) |
Refinement _software.classification | REFMAC (5.8.0238) |
| General information | |
Spacegroup name _symmetry.space_group_name_H-M | H 3 |
Unit cell parameters _cell.length_{a,b,c} _cell.angle_{alpha,beta,gamma} | 86.270 86.270 90.842 90.0 90.0 120.0 |
Wavelength _diffrn_radiation_wavelength.wavelength | 1.54178 Å |
| Data quality metrics | Overall | InnerShell | OuterShell |
|---|---|---|---|
Low resolution limit [Å] _reflns.d_resolution_low _reflns_shell.d_res_low | 30.280 | 30.280 | 2.420 |
High resolution limit [Å] _reflns.d_resolution_high _reflns_shell.d_res_high | 2.340 | 9.050 | 2.340 |
Rmerge _reflns.pdbx_Rmerge_I_obs _reflns_shell.Rmerge_I_obs | 0.097 | 0.049 | 0.547 |
Rmeas _reflns.pdbx_Rrim_I_all _reflns_shell.pdbx_Rrim_I_all | 0.108 | 0.055 | 0.637 |
Rpim _reflns.pdbx_Rpim_I_all _reflns_shell.pdbx_Rpim_I_all | 0.046 | 0.023 | 0.320 |
Total number of observations _reflns.pdbx_number_measured_all _reflns_shell.number_measured_all | 54849 | 1002 | 3563 |
Total number unique _reflns.number_obs _reflns_shell.number_unique_obs | 10552 | 182 | 951 |
<I/σ(I)> _reflns.pdbx_netI_over_sigmaI _reflns_shell.pdbx_netI_over_sigmaI_obs | 9.60 | 20.40 | 2.00 |
Completeness [%] _reflns.percent_possible_obs _reflns_shell.percent_possible_all | 98.9 | 97.6 | 90.7 |
Multiplicity _reflns.pdbx_redundancy _reflns_shell.pdbx_redundancy | 5.2 | 5.5 | 3.7 |
CC(1/2) _reflns.pdbx_CC_half _reflns_shell.pdbx_CC_half | 0.997 | 0.998 | 0.786 |
| Refinement | |
|---|---|
PDB entry ID _entry.id | 7O1E |
Deposition date _pdbx_database_status.recvd_initial_deposition_date | 2021-03-29 |
Resolution _refine.ls_d_res_low _refine.ls_d_res_high | 30.3 - 2.340 Å |
Rwork/Rfree _refine.ls_R_factor_R_work _refine.ls_R_factor_R_free | 0.2127 / 0.2798 |
Structure solution method _refine.pdbx_method_to_determine_struct | MOLECULAR REPLACEMENT |
Starting model (for MR) _refine.pdbx_starting_model | 5TUP |