| 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 BL17U1 |
Synchrotron site _diffrn_source.pdbx_synchrotron_site | SSRF |
Beamline _diffrn_source.pdbx_synchrotron_beamline | BL17U1 |
Temperature [K] _diffrn.ambient_temp | 100 |
Detector technology _diffrn_detector.detector | CCD |
Collection date _diffrn_detector.pdbx_collection_date | 2018-03-25 |
Detector _diffrn_detector.type | ADSC QUANTUM 315r |
Wavelength(s) [Å] _diffrn_source.pdbx_wavelength_list | 1.0401 |
| Software | |
Data reduction _software.classification | DENZO |
Data scaling _software.classification | SCALEPACK |
Phasing _software.classification | PHASER (2.8.2) |
Refinement _software.classification | PHENIX (1.14_3260:000) |
| 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} | 57.935 125.102 85.756 90.00 107.12 90.00 |
Wavelength _diffrn_radiation_wavelength.wavelength | 1.04010 Å |
| Data quality metrics | Overall | InnerShell | OuterShell |
|---|---|---|---|
Low resolution limit [Å] _reflns.d_resolution_low _reflns_shell.d_res_low | 50.000 | 50.000 | 1.570 |
High resolution limit [Å] _reflns.d_resolution_high _reflns_shell.d_res_high | 1.540 | 4.180 | 1.540 |
Rmerge _reflns.pdbx_Rmerge_I_obs _reflns_shell.Rmerge_I_obs | 0.049 | 0.038 | 0.770 |
Rmeas _reflns.pdbx_Rrim_I_all _reflns_shell.pdbx_Rrim_I_all | 0.053 | 0.041 | 0.835 |
Rpim _reflns.pdbx_Rpim_I_all _reflns_shell.pdbx_Rpim_I_all | 0.020 | 0.016 | 0.318 |
Total number of observations _reflns.pdbx_number_measured_all | 1038999 | - | - |
Total number unique _reflns.number_obs _reflns_shell.number_unique_obs | 158413 | 7780 | 7257 |
<I/σ(I)> _reflns.pdbx_netI_over_sigmaI | 17.00 | - | - |
Completeness [%] _reflns.percent_possible_obs _reflns_shell.percent_possible_all | 92.7 | 89.6 | 85.2 |
Multiplicity _reflns.pdbx_redundancy _reflns_shell.pdbx_redundancy | 6.6 | 6.9 | 6.5 |
CC(1/2) _reflns_shell.pdbx_CC_half | - | 0.995 | 0.823 |
| Refinement | |
|---|---|
PDB entry ID _entry.id | 6KA1 |
Deposition date _pdbx_database_status.recvd_initial_deposition_date | 2019-06-19 |
Resolution _refine.ls_d_res_low _refine.ls_d_res_high | 37.2 - 1.543 Å |
Rwork/Rfree _refine.ls_R_factor_R_work _refine.ls_R_factor_R_free | 0.1565 / 0.1817 |
Structure solution method _refine.pdbx_method_to_determine_struct | MOLECULAR REPLACEMENT |
Starting model (for MR) _refine.pdbx_starting_model | 5KKA |