| 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 FR-E+ SUPERBRIGHT |
Temperature [K] _diffrn.ambient_temp | 100 |
Detector technology _diffrn_detector.detector | IMAGE PLATE |
Collection date _diffrn_detector.pdbx_collection_date | 2017-03-01 |
Detector _diffrn_detector.type | RIGAKU RAXIS HTC |
Wavelength(s) [Å] _diffrn_source.pdbx_wavelength_list | 1.5418 |
| Software | |
Data reduction _software.classification | iMOSFLM (7.2.1) |
Data scaling _software.classification | Aimless (0.5.29) |
Phasing _software.classification | PHENIX (1.12_2829) |
Model building _software.classification | Coot (0.8.8) |
Refinement _software.classification | PHENIX (1.12_2829) |
| General information | |
Spacegroup name _symmetry.space_group_name_H-M | I 2 3 |
Unit cell parameters _cell.length_{a,b,c} _cell.angle_{alpha,beta,gamma} | 135.05 135.05 135.05 90.0 90.0 90.0 |
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 | 42.710 | 42.710 | 1.590 |
High resolution limit [Å] _reflns.d_resolution_high _reflns_shell.d_res_high | 1.560 | 8.570 | 1.560 |
Rmerge _reflns.pdbx_Rmerge_I_obs _reflns_shell.Rmerge_I_obs | 0.054 | 0.020 | 0.594 |
Rmeas _reflns.pdbx_Rrim_I_all _reflns_shell.pdbx_Rrim_I_all | 0.056 | 0.021 | 0.621 |
Rpim _reflns.pdbx_Rpim_I_all _reflns_shell.pdbx_Rpim_I_all | 0.016 | 0.006 | 0.183 |
Total number of observations _reflns.pdbx_number_measured_all | 711585 | - | - |
Total number unique _reflns.number_obs _reflns_shell.number_unique_obs | 57669 | 385 | 2848 |
<I/σ(I)> _reflns.pdbx_netI_over_sigmaI | 21.70 | - | - |
Completeness [%] _reflns.percent_possible_obs _reflns_shell.percent_possible_all | 100.0 | 98.3 | 100.0 |
Multiplicity _reflns.pdbx_redundancy _reflns_shell.pdbx_redundancy | 12.3 | 11.0 | 11.4 |
CC(1/2) _reflns.pdbx_CC_half _reflns_shell.pdbx_CC_half | 1.000 | 1.000 | 0.913 |
| Refinement | |
|---|---|
PDB entry ID _entry.id | 6B7C |
Deposition date _pdbx_database_status.recvd_initial_deposition_date | 2017-10-03 |
Resolution _refine.ls_d_res_low _refine.ls_d_res_high | 26.5 - 1.564 Å |
Rwork/Rfree _refine.ls_R_factor_R_work _refine.ls_R_factor_R_free | 0.1734 / 0.1985 |
Structure solution method _refine.pdbx_method_to_determine_struct | MOLECULAR REPLACEMENT |
Starting model (for MR) _refine.pdbx_starting_model | 5JBN |