| 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 | PIXEL |
Collection date _diffrn_detector.pdbx_collection_date | 2020-12-29 |
Detector _diffrn_detector.type | DECTRIS EIGER R 4M |
Wavelength(s) [Å] _diffrn_source.pdbx_wavelength_list | 1.54056 |
| Software | |
Data reduction _software.classification | Aimless |
Data scaling _software.classification | Aimless (0.7.4) |
Phasing _software.classification | MOLREP |
Refinement _software.classification | REFMAC (5.8.0258) |
| General information | |
Spacegroup name _symmetry.space_group_name_H-M | P 21 21 21 |
Unit cell parameters _cell.length_{a,b,c} _cell.angle_{alpha,beta,gamma} | 43.738 85.272 85.487 90.0 90.0 90.0 |
Wavelength _diffrn_radiation_wavelength.wavelength | 1.54056 Å |
| Data quality metrics | Overall | InnerShell | OuterShell |
|---|---|---|---|
Low resolution limit [Å] _reflns.d_resolution_low _reflns_shell.d_res_low | 20.130 | 20.120 | 2.050 |
High resolution limit [Å] _reflns.d_resolution_high _reflns_shell.d_res_high | 2.000 | 8.940 | 2.000 |
Rmerge _reflns.pdbx_Rmerge_I_obs _reflns_shell.Rmerge_I_obs | 0.246 | 0.113 | 1.609 |
Rmeas _reflns.pdbx_Rrim_I_all _reflns_shell.pdbx_Rrim_I_all | 0.262 | 0.118 | 1.774 |
Rpim _reflns.pdbx_Rpim_I_all _reflns_shell.pdbx_Rpim_I_all | 0.085 | 0.034 | 0.735 |
Total number of observations _reflns_shell.number_measured_all | - | 3044 | 9012 |
Total number unique _reflns.number_obs _reflns_shell.number_unique_obs | 22253 | 272 | 1589 |
<I/σ(I)> _reflns.pdbx_netI_over_sigmaI _reflns_shell.pdbx_netI_over_sigmaI_obs | 4.20 | 11.30 | 0.50 |
Completeness [%] _reflns.percent_possible_obs _reflns_shell.percent_possible_all | 99.8 | 91.3 | 99.9 |
Multiplicity _reflns.pdbx_redundancy _reflns_shell.pdbx_redundancy | 8.8 | 11.2 | 5.7 |
CC(1/2) _reflns.pdbx_CC_half _reflns_shell.pdbx_CC_half | 0.970 | 0.990 | 0.642 |
| Refinement | |
|---|---|
PDB entry ID _entry.id | 7ECC |
Deposition date _pdbx_database_status.recvd_initial_deposition_date | 2021-03-12 |
Resolution _refine.ls_d_res_low _refine.ls_d_res_high | 20.1 - 2.000 Å |
Rwork/Rfree _refine.ls_R_factor_R_work _refine.ls_R_factor_R_free | 0.2376 / 0.2878 |
Structure solution method _refine.pdbx_method_to_determine_struct | MOLECULAR REPLACEMENT |
Starting model (for MR) _refine.pdbx_starting_model | 3nqx |