| 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 | 277 |
Detector technology _diffrn_detector.detector | CCD |
Collection date _diffrn_detector.pdbx_collection_date | 2015-06-11 |
Detector _diffrn_detector.type | OXFORD RUBY CCD |
Wavelength(s) [Å] _diffrn_source.pdbx_wavelength_list | 1.5418 |
| Software | |
Data reduction _software.classification | MOSFLM |
Data scaling _software.classification | Aimless (0.1.30) |
Phasing _software.classification | MOLREP |
Refinement _software.classification | REFMAC (5.8.0155) |
| General information | |
Spacegroup name _symmetry.space_group_name_H-M | P 21 2 2 |
Unit cell parameters _cell.length_{a,b,c} _cell.angle_{alpha,beta,gamma} | 48.839 61.117 63.404 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 | 18.800 | 18.800 | 2.050 |
High resolution limit [Å] _reflns.d_resolution_high _reflns_shell.d_res_high | 2.000 | 8.940 | 2.000 |
Rmerge _reflns.pdbx_Rmerge_I_obs _reflns_shell.Rmerge_I_obs | 0.143 | 0.067 | 0.439 |
Rmeas _reflns.pdbx_Rrim_I_all _reflns_shell.pdbx_Rrim_I_all | 0.149 | 0.073 | 0.471 |
Rpim _reflns.pdbx_Rpim_I_all _reflns_shell.pdbx_Rpim_I_all | 0.043 | 0.027 | 0.168 |
Total number of observations _reflns.pdbx_number_measured_all _reflns_shell.number_measured_all | 148885 | 1039 | 7348 |
Total number unique _reflns.number_obs _reflns_shell.number_unique_obs | 13357 | 161 | 980 |
<I/σ(I)> _reflns.pdbx_netI_over_sigmaI _reflns_shell.pdbx_netI_over_sigmaI_obs | 21.10 | 62.90 | 5.30 |
Completeness [%] _reflns.percent_possible_obs _reflns_shell.percent_possible_all | 99.9 | 88.7 | 100.0 |
Multiplicity _reflns.pdbx_redundancy _reflns_shell.pdbx_redundancy | 11.1 | 6.5 | 7.5 |
CC(1/2) _reflns.pdbx_CC_half _reflns_shell.pdbx_CC_half | 0.995 | 0.995 | 0.961 |
| Refinement | |
|---|---|
PDB entry ID _entry.id | 6KQU |
Deposition date _pdbx_database_status.recvd_initial_deposition_date | 2019-08-18 |
Resolution _refine.ls_d_res_low _refine.ls_d_res_high | 18.8 - 2.000 Å |
Rwork/Rfree _refine.ls_R_factor_R_work _refine.ls_R_factor_R_free | 0.1972 / 0.2385 |
Structure solution method _refine.pdbx_method_to_determine_struct | MOLECULAR REPLACEMENT |
Starting model (for MR) _refine.pdbx_starting_model | 5WZM |