| Experiment | |
|---|---|
Method _exptl.method | X-RAY DIFFRACTION |
Experimental protocol _diffrn_radiation.pdbx_diffrn_protocol | SINGLE WAVELENGTH |
Source type _diffrn_source.source | SEALED TUBE |
Source details _diffrn_source.type | OXFORD DIFFRACTION ENHANCE ULTRA |
Temperature [K] _diffrn.ambient_temp | 100 |
Detector technology _diffrn_detector.detector | CCD |
Collection date _diffrn_detector.pdbx_collection_date | 2015-01-26 |
Detector _diffrn_detector.type | OXFORD ONYX CCD |
Wavelength(s) [Å] _diffrn_source.pdbx_wavelength_list | 1.5418 |
| Software | |
Data reduction _software.classification | CrysalisPro |
Data scaling _software.classification | SCALA (3.3.22) |
Phasing _software.classification | MOLREP |
Refinement _software.classification | REFMAC (5.8.0073) |
| 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} | 48.757 82.156 76.074 90.00 102.08 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 | 82.156 | 25.655 | 2.110 |
High resolution limit [Å] _reflns.d_resolution_high _reflns_shell.d_res_high | 2.000 | 6.320 | 2.000 |
Rmerge _reflns.pdbx_Rsym_value _reflns_shell.Rmerge_I_obs | 0.192 | 0.064 | 0.684 |
Rmeas _reflns.pdbx_Rrim_I_all | 0.211 | - | - |
Rpim _reflns.pdbx_Rpim_I_all _reflns_shell.pdbx_Rpim_I_all | 0.084 | 0.027 | 0.342 |
Total number of observations _reflns.pdbx_number_measured_all _reflns_shell.number_measured_all | 224647 | 7267 | 25164 |
Total number unique _reflns.number_obs _reflns_shell.number_unique_all | 39654 | 1274 | 5737 |
<I/σ(I)> _reflns.pdbx_netI_over_sigmaI _reflns_shell.meanI_over_sigI_obs | 7.90 | 9.00 | 0.80 |
Completeness [%] _reflns.percent_possible_obs _reflns_shell.percent_possible_all | 99.8 | 98.0 | 99.4 |
Multiplicity _reflns.pdbx_redundancy _reflns_shell.pdbx_redundancy | 5.7 | 5.7 | 4.4 |
| CC(1/2) | - | - | - |
| Refinement | |
|---|---|
PDB entry ID _entry.id | 5HNT |
Deposition date _pdbx_database_status.recvd_initial_deposition_date | 2016-01-18 |
Resolution _refine.ls_d_res_low _refine.ls_d_res_high | 74.4 - 2.000 Å |
Rwork/Rfree _refine.ls_R_factor_R_work _refine.ls_R_factor_R_free | 0.1821 / 0.2275 |