| 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 | PIXEL |
Collection date _diffrn_detector.pdbx_collection_date | 2018-09-04 |
Detector _diffrn_detector.type | DECTRIS PILATUS 300K |
Wavelength(s) [Å] _diffrn_source.pdbx_wavelength_list | 1.5419 |
| Software | |
Data reduction _software.classification | XDS |
Data scaling _software.classification | XSCALE |
Phasing _software.classification | FFT |
Refinement _software.classification | REFMAC (5.8.0135) |
| 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} | 42.06 41.52 72.19 90.0 103.8 90.0 |
Wavelength _diffrn_radiation_wavelength.wavelength | 1.54190 Å |
| Data quality metrics | Overall | InnerShell | OuterShell |
|---|---|---|---|
Low resolution limit [Å] _reflns.d_resolution_low _reflns_shell.d_res_low | 32.120 | 32.120 | 1.420 |
High resolution limit [Å] _reflns.d_resolution_high _reflns_shell.d_res_high | 1.380 | 6.170 | 1.380 |
Rmerge _reflns.pdbx_Rmerge_I_obs _reflns_shell.Rmerge_I_obs | 0.045 | 0.028 | 0.514 |
Rmeas _reflns.pdbx_Rrim_I_all _reflns_shell.pdbx_Rrim_I_all | 0.052 | 0.031 | 0.706 |
| Rpim | - | - | - |
Total number of observations _reflns.pdbx_number_measured_all _reflns_shell.number_measured_obs | 156948 | 3107 | 4137 |
Total number unique _reflns.number_obs _reflns_shell.number_unique_obs | 47622 | 593 | 2644 |
<I/σ(I)> _reflns.pdbx_netI_over_sigmaI _reflns_shell.meanI_over_sigI_obs | 14.18 | 46.72 | 1.21 |
Completeness [%] _reflns.percent_possible_obs _reflns_shell.percent_possible_all | 95.2 | 97.9 | 71.8 |
Multiplicity _reflns.pdbx_redundancy _reflns_shell.pdbx_redundancy | 3.3 | 5.2 | 1.6 |
CC(1/2) _reflns.pdbx_CC_half _reflns_shell.pdbx_CC_half | 0.999 | 0.999 | 0.586 |
| Refinement | |
|---|---|
PDB entry ID _entry.id | 6S03 |
Deposition date _pdbx_database_status.recvd_initial_deposition_date | 2019-06-13 |
Resolution _refine.ls_d_res_low _refine.ls_d_res_high | 32.1 - 1.380 Å |
Rwork/Rfree _refine.ls_R_factor_R_work _refine.ls_R_factor_R_free | 0.1705 / 0.1958 |
Structure solution method _refine.pdbx_method_to_determine_struct | FOURIER SYNTHESIS |
Starting model _refine.pdbx_starting_model | 5OGP |