| 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-D |
Synchrotron site _diffrn_source.pdbx_synchrotron_site | APS |
Beamline _diffrn_source.pdbx_synchrotron_beamline | 21-ID-D |
Temperature [K] _diffrn.ambient_temp | 80 |
Detector technology _diffrn_detector.detector | PIXEL |
Collection date _diffrn_detector.pdbx_collection_date | 2019-04-21 |
Detector _diffrn_detector.type | DECTRIS EIGER2 X 9M |
Wavelength(s) [Å] _diffrn_source.pdbx_wavelength_list | 1.7220 |
| Software | |
Data reduction _software.classification | DENZO (HKL2000) |
Data scaling _software.classification | SCALEPACK (HKL200) |
Phasing _software.classification | MrBUMP (CCP4) |
Refinement _software.classification | PHENIX (1.15.1_3469) |
| 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} | 110.859 144.616 234.887 90.0 90.0 90.0 |
Wavelength _diffrn_radiation_wavelength.wavelength | 1.72200 Å |
| Data quality metrics | Overall | InnerShell | OuterShell |
|---|---|---|---|
Low resolution limit [Å] _reflns.d_resolution_low _reflns_shell.d_res_low | 30.000 | 10.000 | 2.590 |
High resolution limit [Å] _reflns.d_resolution_high _reflns_shell.d_res_high | 2.549 | 6.900 | 2.550 |
Rmerge _reflns.pdbx_Rmerge_I_obs _reflns_shell.Rmerge_I_obs | 0.200 | 0.067 | 1.655 |
Rmeas _reflns.pdbx_Rrim_I_all _reflns_shell.pdbx_Rrim_I_all | 0.262 | 0.072 | 1.800 |
Rpim _reflns.pdbx_Rpim_I_all _reflns_shell.pdbx_Rpim_I_all | 0.109 | 0.027 | 0.767 |
| Total number of observations | - | - | - |
Total number unique _reflns.number_obs _reflns_shell.number_unique_obs | 122318 | 6545 | 6092 |
<I/σ(I)> _reflns.pdbx_netI_over_sigmaI | 4.80 | - | - |
Completeness [%] _reflns.percent_possible_obs _reflns_shell.percent_possible_all | 99.0 | 100.0 | 99.6 |
Multiplicity _reflns.pdbx_redundancy _reflns_shell.pdbx_redundancy | 5.5 | 6.9 | 5.3 |
CC(1/2) _reflns_shell.pdbx_CC_half | - | 0.997 | 0.350 |
| Refinement | |
|---|---|
PDB entry ID _entry.id | 6V0A |
Deposition date _pdbx_database_status.recvd_initial_deposition_date | 2019-11-18 |
Resolution _refine.ls_d_res_low _refine.ls_d_res_high | 29.7 - 2.550 Å |
Rwork/Rfree _refine.ls_R_factor_R_work _refine.ls_R_factor_R_free | 0.1883 / 0.2420 |
Structure solution method _refine.pdbx_method_to_determine_struct | MOLECULAR REPLACEMENT |
Starting model (for MR) _refine.pdbx_starting_model | FE anomalous signal at 1.7 A build model |