| 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 | ESRF BEAMLINE MASSIF-1 |
Synchrotron site _diffrn_source.pdbx_synchrotron_site | ESRF |
Beamline _diffrn_source.pdbx_synchrotron_beamline | MASSIF-1 |
Temperature [K] _diffrn.ambient_temp | 100 |
Detector technology _diffrn_detector.detector | PIXEL |
Collection date _diffrn_detector.pdbx_collection_date | 2018-04-23 |
Detector _diffrn_detector.type | DECTRIS PILATUS3 2M |
Wavelength(s) [Å] _diffrn_source.pdbx_wavelength_list | 0.966 |
| Software | |
Data reduction _software.classification | xia2 |
Data scaling _software.classification | Aimless (0.6.3) |
Phasing _software.classification | MOLREP |
Refinement _software.classification | REFMAC (refmac_5.8.0222) |
| General information | |
Spacegroup name _symmetry.space_group_name_H-M | I 2 2 2 |
Unit cell parameters _cell.length_{a,b,c} _cell.angle_{alpha,beta,gamma} | 70.825 102.613 110.973 90.0 90.0 90.0 |
Wavelength _diffrn_radiation_wavelength.wavelength | 0.96600 Å |
| Data quality metrics | Overall | InnerShell | OuterShell |
|---|---|---|---|
Low resolution limit [Å] _reflns.d_resolution_low _reflns_shell.d_res_low | 58.290 | 58.290 | 2.470 |
High resolution limit [Å] _reflns.d_resolution_high _reflns_shell.d_res_high | 2.410 | 10.780 | 2.410 |
Rmerge _reflns.pdbx_Rmerge_I_obs _reflns_shell.Rmerge_I_obs | 0.086 | 0.039 | 0.524 |
Rmeas _reflns.pdbx_Rrim_I_all _reflns_shell.pdbx_Rrim_I_all | 0.097 | 0.044 | 0.608 |
Rpim _reflns.pdbx_Rpim_I_all _reflns_shell.pdbx_Rpim_I_all | 0.045 | 0.020 | 0.301 |
Total number of observations _reflns.pdbx_number_measured_all _reflns_shell.number_measured_all | 72288 | 916 | 4746 |
Total number unique _reflns.number_obs _reflns_shell.number_unique_obs | 15900 | 209 | 1156 |
<I/σ(I)> _reflns.pdbx_netI_over_sigmaI _reflns_shell.pdbx_netI_over_sigmaI_obs | 10.40 | 24.60 | 2.30 |
Completeness [%] _reflns.percent_possible_obs _reflns_shell.percent_possible_all | 99.7 | 98.7 | 99.7 |
Multiplicity _reflns.pdbx_redundancy _reflns_shell.pdbx_redundancy | 4.5 | 4.4 | 4.1 |
CC(1/2) _reflns.pdbx_CC_half _reflns_shell.pdbx_CC_half | 0.995 | 0.998 | 0.603 |
| Refinement | |
|---|---|
PDB entry ID _entry.id | 6GVJ |
Deposition date _pdbx_database_status.recvd_initial_deposition_date | 2018-06-21 |
Resolution _refine.ls_d_res_low _refine.ls_d_res_high | 58.3 - 2.410 Å |
Rwork/Rfree _refine.ls_R_factor_R_work _refine.ls_R_factor_R_free | 0.2012 / 0.2334 |
Structure solution method _refine.pdbx_method_to_determine_struct | MOLECULAR REPLACEMENT |
Starting model (for MR) _refine.pdbx_starting_model | 3HMN |