| 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 | 93 |
Detector technology _diffrn_detector.detector | CCD |
Collection date _diffrn_detector.pdbx_collection_date | 2012-10-20 |
Detector _diffrn_detector.type | RIGAKU SATURN 944 |
Wavelength(s) [Å] _diffrn_source.pdbx_wavelength_list | 1.5 |
| Software | |
Data reduction _software.classification | HKL-2000 |
Data scaling _software.classification | SCALA |
Refinement _software.classification | BUSTER-TNT (2.11.2) |
| General information | |
Spacegroup name _symmetry.space_group_name_H-M | P 61 2 2 |
Unit cell parameters _cell.length_{a,b,c} _cell.angle_{alpha,beta,gamma} | 101.46 101.46 170.66 90.0 90.0 120.0 |
Wavelength _diffrn_radiation_wavelength.wavelength | 1.50000 Å |
| Data quality metrics | Overall | InnerShell | OuterShell |
|---|---|---|---|
Low resolution limit [Å] _reflns.d_resolution_low _reflns_shell.d_res_low | 170.660 | 170.660 | 2.972 |
High resolution limit [Å] _reflns.d_resolution_high _reflns_shell.d_res_high | 2.962 | 13.746 | 2.962 |
Rmerge _reflns.pdbx_Rmerge_I_obs _reflns_shell.Rmerge_I_obs | 0.244 | 0.074 | 0.666 |
Rmeas _reflns.pdbx_Rrim_I_all _reflns_shell.pdbx_Rrim_I_all | 0.252 | 0.077 | 0.686 |
Rpim _reflns.pdbx_Rpim_I_all _reflns_shell.pdbx_Rpim_I_all | 0.060 | 0.021 | 0.161 |
Total number of observations _reflns.pdbx_number_measured_all _reflns_shell.number_measured_all | 195672 | 1721 | 2047 |
Total number unique _reflns.number_obs _reflns_shell.number_unique_all | 11450 | 163 | 115 |
<I/σ(I)> _reflns.pdbx_netI_over_sigmaI _reflns_shell.pdbx_netI_over_sigmaI_obs | 14.20 | 25.30 | 5.30 |
Completeness [%] _reflns.percent_possible_obs _reflns_shell.percent_possible_all | 100.0 | 100.0 | 100.0 |
Multiplicity _reflns.pdbx_redundancy _reflns_shell.pdbx_redundancy | 17.1 | 10.6 | 17.8 |
| CC(1/2) | - | - | - |
| Refinement | |
|---|---|
PDB entry ID _entry.id | 5T1W |
Deposition date _pdbx_database_status.recvd_initial_deposition_date | 2016-08-22 |
Resolution _refine.ls_d_res_low _refine.ls_d_res_high | 32.6 - 2.960 Å |
Rwork/Rfree _refine.ls_R_factor_R_work _refine.ls_R_factor_R_free | 0.1782 / 0.2499 |