| Experiment | |
|---|---|
Method _exptl.method | X-RAY DIFFRACTION |
Experimental protocol _diffrn_radiation.pdbx_diffrn_protocol | SINGLE WAVELENGTH |
Source type _diffrn_source.source | ROTATING ANODE |
Source details _diffrn_source.type | RIGAKU MICROMAX-007 HF |
Temperature [K] _diffrn.ambient_temp | 100 |
Detector technology _diffrn_detector.detector | IMAGE PLATE |
Collection date _diffrn_detector.pdbx_collection_date | 2018-10-10 |
Detector _diffrn_detector.type | MAR scanner 345 mm plate |
Wavelength(s) [Å] _diffrn_source.pdbx_wavelength_list | 1.541 |
| Software | |
Data reduction _software.classification | HKL-2000 (Zbyszek Otwinowski; hkl@hkl-xray.com) |
Data scaling _software.classification | HKL-2000 (Zbyszek Otwinowski; hkl@hkl-xray.com) |
Phasing _software.classification | SHELX (George M. Sheldrick; gsheldr@shelx.uni-ac.gwdg.de) |
Refinement _software.classification | PHENIX (1.12_2829: ???); Paul D. Adams; PDAdams@lbl.gov |
| 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} | 150.190 39.783 56.499 90.00 108.94 90.00 |
Wavelength _diffrn_radiation_wavelength.wavelength | 1.54100 Å |
| Data quality metrics | Overall | InnerShell | OuterShell |
|---|---|---|---|
Low resolution limit [Å] _reflns.d_resolution_low _reflns_shell.d_res_low | 50.000 | 50.000 | 2.150 |
High resolution limit [Å] _reflns.d_resolution_high _reflns_shell.d_res_high | 2.110 | 5.720 | 2.110 |
Rmerge _reflns.pdbx_Rmerge_I_obs _reflns_shell.Rmerge_I_obs | 0.085 | 0.042 | 0.570 |
Rmeas _reflns.pdbx_Rrim_I_all _reflns_shell.pdbx_Rrim_I_all | 0.100 | 0.049 | 0.693 |
Rpim _reflns.pdbx_Rpim_I_all _reflns_shell.pdbx_Rpim_I_all | 0.052 | 0.025 | 0.389 |
Total number of observations _reflns.pdbx_number_measured_all | 120418 | - | - |
Total number unique _reflns.number_obs _reflns_shell.number_unique_obs | 33464 | 1747 | 1239 |
<I/σ(I)> _reflns.pdbx_netI_over_sigmaI | 8.80 | - | - |
Completeness [%] _reflns.percent_possible_obs _reflns_shell.percent_possible_all | 94.0 | 99.0 | 71.6 |
Multiplicity _reflns.pdbx_redundancy _reflns_shell.pdbx_redundancy | 3.6 | 3.8 | 2.7 |
CC(1/2) _reflns_shell.pdbx_CC_half | - | 0.998 | 0.753 |
| Refinement | |
|---|---|
PDB entry ID _entry.id | 6U2D |
Deposition date _pdbx_database_status.recvd_initial_deposition_date | 2019-08-19 |
Resolution _refine.ls_d_res_low _refine.ls_d_res_high | 28.2 - 2.110 Å |
Rwork/Rfree _refine.ls_R_factor_R_work _refine.ls_R_factor_R_free | 0.2092 / 0.2605 |
Structure solution method _refine.pdbx_method_to_determine_struct | SAD |