| Experiment | |
|---|---|
Method _exptl.method | X-RAY DIFFRACTION |
Experimental protocol _diffrn_radiation.pdbx_diffrn_protocol | SINGLE WAVELENGTH |
Source type _diffrn_source.source | SYNCHROTRON |
Source details _diffrn_source.type | APS BEAMLINE 22-ID |
Synchrotron site _diffrn_source.pdbx_synchrotron_site | APS |
Beamline _diffrn_source.pdbx_synchrotron_beamline | 22-ID |
Temperature [K] _diffrn.ambient_temp | 100 |
Detector technology _diffrn_detector.detector | CCD |
Collection date _diffrn_detector.pdbx_collection_date | 2016-06-05 |
Detector _diffrn_detector.type | RAYONIX MX300-HS |
Wavelength(s) [Å] _diffrn_source.pdbx_wavelength_list | 1.27046 |
| Software | |
Data reduction _software.classification | HKL-2000 |
Data scaling _software.classification | HKL-2000 |
Phasing _software.classification | AutoSol |
Refinement _software.classification | PHENIX (dev_2257: ???) |
| General information | |
Spacegroup name _symmetry.space_group_name_H-M | P 1 |
Unit cell parameters _cell.length_{a,b,c} _cell.angle_{alpha,beta,gamma} | 40.994 44.911 86.797 98.33 92.40 94.80 |
Wavelength _diffrn_radiation_wavelength.wavelength | 1.27046 Å |
| Data quality metrics | Overall | OuterShell |
|---|---|---|
Low resolution limit [Å] _reflns.d_resolution_low _reflns_shell.d_res_low | 28.940 | 1.800 |
High resolution limit [Å] _reflns.d_resolution_high _reflns_shell.d_res_high | 1.740 | 1.740 |
Rmerge _reflns.pdbx_Rmerge_I_obs _reflns_shell.Rmerge_I_obs | 0.075 | 0.549 |
| Rmeas | - | - |
| Rpim | - | - |
| Total number of observations | - | - |
Total number unique _reflns.number_obs | 110968 | - |
<I/σ(I)> _reflns.pdbx_netI_over_sigmaI _reflns_shell.meanI_over_sigI_obs | 12.40 | 1.60 |
Completeness [%] _reflns.percent_possible_obs _reflns_shell.percent_possible_all | 92.6 | 64.1 |
Multiplicity _reflns.pdbx_redundancy _reflns_shell.pdbx_redundancy | 3.6 | 1.8 |
| CC(1/2) | - | - |
| Refinement | |
|---|---|
PDB entry ID _entry.id | 5KKQ |
Deposition date _pdbx_database_status.recvd_initial_deposition_date | 2016-06-22 |
Resolution _refine.ls_d_res_low _refine.ls_d_res_high | 28.9 - 1.744 Å |
Rwork/Rfree _refine.ls_R_factor_R_work _refine.ls_R_factor_R_free | 0.1704 / 0.1992 |
Structure solution method _refine.pdbx_method_to_determine_struct | SAD |