| 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 | SSRF BEAMLINE BL19U1 |
Synchrotron site _diffrn_source.pdbx_synchrotron_site | SSRF |
Beamline _diffrn_source.pdbx_synchrotron_beamline | BL19U1 |
Temperature [K] _diffrn.ambient_temp | 100 |
Detector technology _diffrn_detector.detector | PIXEL |
Collection date _diffrn_detector.pdbx_collection_date | 2016-04-17 |
Detector _diffrn_detector.type | DECTRIS PILATUS3 R CdTe 300K |
Wavelength(s) [Å] _diffrn_source.pdbx_wavelength_list | 0.97923 |
| Software | |
Data reduction _software.classification | HKL-3000 |
Data scaling _software.classification | HKL-3000 |
Phasing _software.classification | PHENIX |
Refinement _software.classification | PHENIX (1.9_1692) |
| 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} | 51.813 103.346 81.521 90.0 95.4 90.0 |
Wavelength _diffrn_radiation_wavelength.wavelength | 0.97923 Å |
| Data quality metrics | Overall | InnerShell | OuterShell |
|---|---|---|---|
Low resolution limit [Å] _reflns.d_resolution_low _reflns_shell.d_res_low | 30.000 | 30.000 | 2.900 |
High resolution limit [Å] _reflns.d_resolution_high _reflns_shell.d_res_high | 2.800 | 6.020 | 2.800 |
Rmerge _reflns.pdbx_Rmerge_I_obs _reflns_shell.Rmerge_I_obs | 0.138 | 0.044 | 0.907 |
Rmeas _reflns.pdbx_Rrim_I_all _reflns_shell.pdbx_Rrim_I_all | 0.147 | - | 0.984 |
Rpim _reflns.pdbx_Rpim_I_all _reflns_shell.pdbx_Rpim_I_all | 0.061 | 0.019 | 0.495 |
Total number of observations _reflns.pdbx_number_measured_all | 117334 | - | - |
Total number unique _reflns.number_obs _reflns_shell.number_unique_obs | 20636 | 2135 | 1881 |
<I/σ(I)> _reflns.pdbx_netI_over_sigmaI | 4.70 | - | - |
Completeness [%] _reflns.percent_possible_obs _reflns_shell.percent_possible_all | 98.6 | 99.6 | 90.4 |
Multiplicity _reflns.pdbx_redundancy _reflns_shell.pdbx_redundancy | 5.7 | 6.2 | 3.5 |
CC(1/2) _reflns_shell.pdbx_CC_half | - | 0.996 | 0.627 |
| Refinement | |
|---|---|
PDB entry ID _entry.id | 6KI1 |
Deposition date _pdbx_database_status.recvd_initial_deposition_date | 2019-07-17 |
Resolution _refine.ls_d_res_low _refine.ls_d_res_high | 29.3 - 2.809 Å |
Rwork/Rfree _refine.ls_R_factor_R_work _refine.ls_R_factor_R_free | 0.2265 / 0.2726 |
Structure solution method _refine.pdbx_method_to_determine_struct | MOLECULAR REPLACEMENT |
Starting model (for MR) _refine.pdbx_starting_model | 5IOF |