| 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 | 2018-10-04 |
Detector _diffrn_detector.type | RIGAKU RAXIS HTC |
Wavelength(s) [Å] _diffrn_source.pdbx_wavelength_list | 1.5418 |
| Software | |
Data collection _software.classification | CrystalClear |
Data reduction _software.classification | XDS (Jan 26, 2018) |
Data scaling _software.classification | Aimless (0.6.2) |
Phasing _software.classification | PHASER (2.8.2) |
Model building _software.classification | Coot (0.8.9.1) |
Refinement _software.classification | PHENIX (1.14rc2-3191) |
| General information | |
Spacegroup name _symmetry.space_group_name_H-M | P 61 |
Unit cell parameters _cell.length_{a,b,c} _cell.angle_{alpha,beta,gamma} | 155.441 155.441 51.906 90.0 90.0 120.0 |
Wavelength _diffrn_radiation_wavelength.wavelength | 1.54180 Å |
| Data quality metrics | Overall | OuterShell |
|---|---|---|
Low resolution limit [Å] _reflns.d_resolution_low _reflns_shell.d_res_low | 29.380 | 2.270 |
High resolution limit [Å] _reflns.d_resolution_high _reflns_shell.d_res_high | 2.200 | 2.200 |
Rmerge _reflns.pdbx_Rmerge_I_obs _reflns_shell.Rmerge_I_obs | 0.156 | 1.438 |
Rmeas _reflns.pdbx_Rrim_I_all _reflns_shell.pdbx_Rrim_I_all | 0.164 | 1.532 |
Rpim _reflns.pdbx_Rpim_I_all _reflns_shell.pdbx_Rpim_I_all | 0.050 | 0.522 |
| Total number of observations | - | - |
Total number unique _reflns.number_obs _reflns_shell.number_unique_obs | 36732 | 3157 |
<I/σ(I)> _reflns.pdbx_netI_over_sigmaI _reflns_shell.meanI_over_sigI_obs | 13.00 | 1.60 |
Completeness [%] _reflns.percent_possible_obs _reflns_shell.percent_possible_all | 100.0 | 100.0 |
Multiplicity _reflns.pdbx_redundancy _reflns_shell.pdbx_redundancy | 10.8 | 8.5 |
CC(1/2) _reflns.pdbx_CC_half _reflns_shell.pdbx_CC_half | 0.998 | 0.527 |
| Refinement | |
|---|---|
PDB entry ID _entry.id | 6NK2 |
Deposition date _pdbx_database_status.recvd_initial_deposition_date | 2019-01-04 |
Resolution _refine.ls_d_res_low _refine.ls_d_res_high | 29.4 - 2.200 Å |
Rwork/Rfree _refine.ls_R_factor_R_work _refine.ls_R_factor_R_free | 0.1882 / 0.2092 |
Structure solution method _refine.pdbx_method_to_determine_struct | MOLECULAR REPLACEMENT |
Starting model (for MR) _refine.pdbx_starting_model | 3HEI |