| Experiment | |
|---|---|
Method _exptl.method | X-RAY DIFFRACTION |
Experimental protocol _diffrn_radiation.pdbx_diffrn_protocol | SINGLE WAVELENGTH |
Source type _diffrn_source.source | LIQUID ANODE |
Source details _diffrn_source.type | Excillum MetalJet D2+ 70 kV |
Temperature [K] _diffrn.ambient_temp | 100 |
Detector technology _diffrn_detector.detector | PIXEL |
Collection date _diffrn_detector.pdbx_collection_date | 2019-07-05 |
Detector _diffrn_detector.type | DECTRIS PILATUS3 R 1M |
Wavelength(s) [Å] _diffrn_source.pdbx_wavelength_list | 1.34 |
| Software | |
Data reduction _software.classification | XDS |
Data scaling _software.classification | XSCALE |
Phasing _software.classification | PHASER |
Refinement _software.classification | PHENIX (v1.17.1) |
| 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} | 32.95 56.41 61.22 90.0 90.0 90.0 |
Wavelength _diffrn_radiation_wavelength.wavelength | 1.34000 Å |
| Data quality metrics | Overall | InnerShell | OuterShell |
|---|---|---|---|
Low resolution limit [Å] _reflns.d_resolution_low _reflns_shell.d_res_low | 30.610 | 30.610 | 1.500 |
High resolution limit [Å] _reflns.d_resolution_high _reflns_shell.d_res_high | 1.460 | 6.540 | 1.460 |
Rmerge _reflns.pdbx_Rmerge_I_obs _reflns_shell.Rmerge_I_obs | 0.045 | 0.031 | 0.704 |
Rmeas _reflns.pdbx_Rrim_I_all _reflns_shell.pdbx_Rrim_I_all | 0.047 | 0.032 | 0.838 |
| Rpim | - | - | - |
Total number of observations _reflns.pdbx_number_measured_all _reflns_shell.number_measured_obs | 182201 | 2675 | 3523 |
Total number unique _reflns.number_obs _reflns_shell.number_unique_obs | 19745 | 262 | 1051 |
<I/σ(I)> _reflns.pdbx_netI_over_sigmaI _reflns_shell.meanI_over_sigI_obs | 31.37 | 59.00 | 2.03 |
Completeness [%] _reflns.percent_possible_obs _reflns_shell.percent_possible_all | 96.9 | 96.3 | 69.5 |
Multiplicity _reflns.pdbx_redundancy _reflns_shell.pdbx_redundancy | 9.2 | 10.2 | 3.4 |
CC(1/2) _reflns.pdbx_CC_half _reflns_shell.pdbx_CC_half | 1.000 | 0.999 | 0.724 |
| Refinement | |
|---|---|
PDB entry ID _entry.id | 6LFH |
Deposition date _pdbx_database_status.recvd_initial_deposition_date | 2019-12-02 |
Resolution _refine.ls_d_res_low _refine.ls_d_res_high | 30.6 - 1.460 Å |
Rwork/Rfree _refine.ls_R_factor_R_work _refine.ls_R_factor_R_free | 0.1617 / 0.1957 |
Structure solution method _refine.pdbx_method_to_determine_struct | MOLECULAR REPLACEMENT |
Starting model (for MR) _refine.pdbx_starting_model | 2NWD |