| Experiment | |
|---|---|
Method _exptl.method | NEUTRON DIFFRACTION |
Experimental protocol _diffrn_radiation.pdbx_diffrn_protocol | SINGLE WAVELENGTH |
Source type _diffrn_source.source | NUCLEAR REACTOR |
Source details _diffrn_source.type | FRM II BEAMLINE BIODIFF |
Synchrotron site _diffrn_source.pdbx_synchrotron_site | FRM II |
Beamline _diffrn_source.pdbx_synchrotron_beamline | BIODIFF |
Temperature [K] _diffrn.ambient_temp | 295 |
Detector technology _diffrn_detector.detector | IMAGE PLATE |
Collection date _diffrn_detector.pdbx_collection_date | 2017-10-01 |
Detector _diffrn_detector.type | BIODIFF |
Wavelength(s) [Å] _diffrn_source.pdbx_wavelength_list | 2.66 |
| Software | |
Data reduction _software.classification | DENZO |
Data scaling _software.classification | SCALEPACK |
Phasing _software.classification | PHENIX |
Refinement _software.classification | PHENIX (1.11.1_2575) |
| 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} | 49.700 60.026 70.592 90.0 90.0 90.0 |
Wavelength _diffrn_radiation_wavelength.wavelength | 2.66000 Å |
| Data quality metrics | Overall | InnerShell | OuterShell |
|---|---|---|---|
Low resolution limit [Å] _reflns.d_resolution_low _reflns_shell.d_res_low | 50.000 | 50.000 | 1.700 |
High resolution limit [Å] _reflns.d_resolution_high _reflns_shell.d_res_high | 1.650 | 3.780 | 1.650 |
Rmerge _reflns.pdbx_Rmerge_I_obs _reflns_shell.Rmerge_I_obs | 0.133 | 0.047 | 0.558 |
Rmeas _reflns.pdbx_Rrim_I_all _reflns_shell.pdbx_Rrim_I_all | 0.170 | 0.057 | 0.752 |
Rpim _reflns.pdbx_Rpim_I_all _reflns_shell.pdbx_Rpim_I_all | 0.103 | 0.032 | 0.500 |
Total number of observations _reflns.pdbx_number_measured_all | 44926 | - | - |
Total number unique _reflns.number_obs _reflns_shell.number_unique_obs | 22574 | 2022 | 1728 |
<I/σ(I)> _reflns.pdbx_netI_over_sigmaI | 7.10 | - | - |
Completeness [%] _reflns.percent_possible_obs _reflns_shell.percent_possible_all | 86.1 | 85.8 | 80.6 |
Multiplicity _reflns.pdbx_redundancy _reflns_shell.pdbx_redundancy | 2.0 | 2.9 | 1.6 |
CC(1/2) _reflns_shell.pdbx_CC_half | - | 0.978 | 0.445 |
| Refinement | |
|---|---|
PDB entry ID _entry.id | 5ZO0 |
Deposition date _pdbx_database_status.recvd_initial_deposition_date | 2018-04-12 |
Resolution _refine.ls_d_res_low _refine.ls_d_res_high | 22.9 - 1.648 Å |
Rwork/Rfree _refine.ls_R_factor_R_work _refine.ls_R_factor_R_free | 0.1864 / 0.2291 |
Structure solution method _refine.pdbx_method_to_determine_struct | MOLECULAR REPLACEMENT |
Starting model (for MR) _refine.pdbx_starting_model | 2dfc |