| 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 21-ID-G |
Synchrotron site _diffrn_source.pdbx_synchrotron_site | APS |
Beamline _diffrn_source.pdbx_synchrotron_beamline | 21-ID-G |
Temperature [K] _diffrn.ambient_temp | 100 |
Detector technology _diffrn_detector.detector | CCD |
Collection date _diffrn_detector.pdbx_collection_date | 2016-08-24 |
Detector _diffrn_detector.type | MAR CCD 130 mm |
Wavelength(s) [Å] _diffrn_source.pdbx_wavelength_list | 0.97856 |
| Software | |
Data reduction _software.classification | XDS |
Data scaling #1 _software.classification | Aimless (0.5.27) |
Data scaling #2 _software.classification | Aimless |
Phasing _software.classification | PHASER |
Refinement _software.classification | REFMAC (5.8.0258) |
| General information | |
Spacegroup name _symmetry.space_group_name_H-M | C 1 2 1 |
Unit cell parameters _cell.length_{a,b,c} _cell.angle_{alpha,beta,gamma} | 196.319 63.209 105.006 90.00 100.42 90.00 |
Wavelength _diffrn_radiation_wavelength.wavelength | 0.97856 Å |
| Data quality metrics | Overall | InnerShell | OuterShell |
|---|---|---|---|
Low resolution limit [Å] _reflns.d_resolution_low _reflns_shell.d_res_low | 29.970 | 29.950 | 2.370 |
High resolution limit [Å] _reflns.d_resolution_high _reflns_shell.d_res_high | 2.250 | 7.120 | 2.250 |
Rmerge _reflns.pdbx_Rmerge_I_obs _reflns_shell.Rmerge_I_obs | 0.139 | 0.044 | 0.686 |
Rmeas _reflns.pdbx_Rrim_I_all _reflns_shell.pdbx_Rrim_I_all | 0.159 | 0.051 | 0.784 |
Rpim _reflns.pdbx_Rpim_I_all _reflns_shell.pdbx_Rpim_I_all | 0.076 | 0.026 | 0.377 |
Total number of observations _reflns_shell.number_measured_all | - | 7348 | 34147 |
Total number unique _reflns.number_obs _reflns_shell.number_unique_obs | 59376 | 1965 | 8293 |
<I/σ(I)> _reflns.pdbx_netI_over_sigmaI _reflns_shell.pdbx_netI_over_sigmaI_obs | 9.80 | 24.10 | 2.50 |
Completeness [%] _reflns.percent_possible_obs _reflns_shell.percent_possible_all | 98.4 | 97.5 | 94.8 |
Multiplicity _reflns.pdbx_redundancy _reflns_shell.pdbx_redundancy | 4.1 | 3.7 | 4.1 |
CC(1/2) _reflns.pdbx_CC_half _reflns_shell.pdbx_CC_half | 0.992 | 0.995 | 0.708 |
| Refinement | |
|---|---|
PDB entry ID _entry.id | 7L74 |
Deposition date _pdbx_database_status.recvd_initial_deposition_date | 2020-12-25 |
Resolution _refine.ls_d_res_low _refine.ls_d_res_high | 30.0 - 2.250 Å |
Rwork/Rfree _refine.ls_R_factor_R_work _refine.ls_R_factor_R_free | 0.1892 / 0.2354 |
Structure solution method _refine.pdbx_method_to_determine_struct | MOLECULAR REPLACEMENT |
Starting model (for MR) _refine.pdbx_starting_model | raptorX structure prediction |