| 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 | 120 |
Detector technology _diffrn_detector.detector | IMAGE PLATE |
Collection date _diffrn_detector.pdbx_collection_date | 2019-08-08 |
Detector _diffrn_detector.type | RIGAKU RAXIS IV++ |
Wavelength(s) [Å] _diffrn_source.pdbx_wavelength_list | 1.5418 |
| Software | |
Data reduction _software.classification | MOSFLM |
Data scaling _software.classification | Aimless (0.5.21) |
Phasing _software.classification | PHENIX |
Refinement _software.classification | PHENIX (1.13_2998) |
| 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} | 61.19 92.39 66.94 90.00 105.17 90.00 |
Wavelength _diffrn_radiation_wavelength.wavelength | 1.54180 Å |
| Data quality metrics | Overall | InnerShell | OuterShell |
|---|---|---|---|
Low resolution limit [Å] _reflns.d_resolution_low _reflns_shell.d_res_low | 64.610 | 64.610 | 3.130 |
High resolution limit [Å] _reflns.d_resolution_high _reflns_shell.d_res_high | 2.950 | 8.850 | 2.950 |
Rmerge _reflns.pdbx_Rmerge_I_obs _reflns_shell.Rmerge_I_obs | 0.179 | 0.125 | 0.938 |
Rmeas _reflns.pdbx_Rrim_I_all _reflns_shell.pdbx_Rrim_I_all | 0.211 | 0.149 | 1.110 |
Rpim _reflns.pdbx_Rpim_I_all _reflns_shell.pdbx_Rpim_I_all | 0.111 | 0.080 | 0.587 |
Total number of observations _reflns.pdbx_number_measured_all _reflns_shell.number_measured_all | 53699 | 1930 | 8646 |
Total number unique _reflns.number_obs _reflns_shell.number_unique_obs | 15268 | 592 | 2455 |
<I/σ(I)> _reflns.pdbx_netI_over_sigmaI _reflns_shell.pdbx_netI_over_sigmaI_obs | 6.10 | 13.00 | 1.30 |
Completeness [%] _reflns.percent_possible_obs _reflns_shell.percent_possible_all | 100.0 | 99.2 | 100.0 |
Multiplicity _reflns.pdbx_redundancy _reflns_shell.pdbx_redundancy | 3.5 | 3.3 | 3.5 |
CC(1/2) _reflns.pdbx_CC_half _reflns_shell.pdbx_CC_half | 0.959 | 0.945 | 0.598 |
| Refinement | |
|---|---|
PDB entry ID _entry.id | 6U28 |
Deposition date _pdbx_database_status.recvd_initial_deposition_date | 2019-08-19 |
Resolution _refine.ls_d_res_low _refine.ls_d_res_high | 34.1 - 2.950 Å |
Rwork/Rfree _refine.ls_R_factor_R_work _refine.ls_R_factor_R_free | 0.2225 / 0.2395 |
Structure solution method _refine.pdbx_method_to_determine_struct | MOLECULAR REPLACEMENT |
Starting model (for MR) _refine.pdbx_starting_model | 6OX7 |