| 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 | PIXEL |
Collection date _diffrn_detector.pdbx_collection_date | 2017-11-22 |
Detector _diffrn_detector.type | DECTRIS EIGER X 16M |
Wavelength(s) [Å] _diffrn_source.pdbx_wavelength_list | 0.97914 |
| Software | |
Data reduction _software.classification | xia2 |
Data scaling _software.classification | Aimless (0.5.32) |
Phasing _software.classification | PHASER (2.7.2) |
Refinement _software.classification | PHENIX (1.14_3260:001) |
| 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} | 87.991 110.019 139.712 87.66 86.94 87.26 |
Wavelength _diffrn_radiation_wavelength.wavelength | 0.97914 Å |
| Data quality metrics | Overall | InnerShell | OuterShell |
|---|---|---|---|
Low resolution limit [Å] _reflns.d_resolution_low _reflns_shell.d_res_low | 139.410 | 139.410 | 3.180 |
High resolution limit [Å] _reflns.d_resolution_high _reflns_shell.d_res_high | 3.100 | 13.860 | 3.100 |
Rmerge _reflns.pdbx_Rmerge_I_obs _reflns_shell.Rmerge_I_obs | 0.089 | 0.052 | 0.560 |
Rmeas _reflns.pdbx_Rrim_I_all _reflns_shell.pdbx_Rrim_I_all | 0.105 | 0.061 | 0.655 |
Rpim _reflns.pdbx_Rpim_I_all _reflns_shell.pdbx_Rpim_I_all | 0.055 | 0.032 | 0.338 |
Total number of observations _reflns.pdbx_number_measured_all _reflns_shell.number_measured_all | 306417 | 3252 | 23970 |
Total number unique _reflns.number_obs _reflns_shell.number_unique_obs | 85684 | 967 | 6570 |
<I/σ(I)> _reflns.pdbx_netI_over_sigmaI _reflns_shell.pdbx_netI_over_sigmaI_obs | 8.50 | 18.20 | 2.10 |
Completeness [%] _reflns.percent_possible_obs _reflns_shell.percent_possible_all | 90.4 | 91.2 | 93.1 |
Multiplicity _reflns.pdbx_redundancy _reflns_shell.pdbx_redundancy | 3.6 | 3.4 | 3.6 |
CC(1/2) _reflns.pdbx_CC_half _reflns_shell.pdbx_CC_half | 0.996 | 0.994 | 0.818 |
| Refinement | |
|---|---|
PDB entry ID _entry.id | 6IO4 |
Deposition date _pdbx_database_status.recvd_initial_deposition_date | 2018-10-29 |
Resolution _refine.ls_d_res_low _refine.ls_d_res_high | 87.8 - 3.100 Å |
Rwork/Rfree _refine.ls_R_factor_R_work _refine.ls_R_factor_R_free | 0.1747 / 0.2397 |
Structure solution method _refine.pdbx_method_to_determine_struct | MOLECULAR REPLACEMENT |
Starting model (for MR) _refine.pdbx_starting_model | 1GAD |