| 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 ID23-2 |
Synchrotron site _diffrn_source.pdbx_synchrotron_site | ESRF |
Beamline _diffrn_source.pdbx_synchrotron_beamline | ID23-2 |
Temperature [K] _diffrn.ambient_temp | 100 |
Detector technology _diffrn_detector.detector | PIXEL |
Collection date _diffrn_detector.pdbx_collection_date | 2018-01-28 |
Detector _diffrn_detector.type | DECTRIS PILATUS 6M |
Wavelength(s) [Å] _diffrn_source.pdbx_wavelength_list | 0.8731 |
| Software | |
Data reduction _software.classification | XDS |
Data scaling _software.classification | XSCALE |
Phasing _software.classification | REFMAC |
Refinement _software.classification | REFMAC |
| General information | |
Spacegroup name _symmetry.space_group_name_H-M | P 1 21 1 |
Unit cell parameters _cell.length_{a,b,c} _cell.angle_{alpha,beta,gamma} | 42.378 41.361 72.047 90.00 104.26 90.00 |
Wavelength _diffrn_radiation_wavelength.wavelength | 0.87310 Å |
| Data quality metrics | Overall | InnerShell | OuterShell |
|---|---|---|---|
Low resolution limit [Å] _reflns.d_resolution_low _reflns_shell.d_res_low | 69.830 | 69.830 | 1.400 |
High resolution limit [Å] _reflns.d_resolution_high _reflns_shell.d_res_high | 1.310 | 3.680 | 1.310 |
Rmerge _reflns.pdbx_Rmerge_I_obs _reflns_shell.Rmerge_I_obs | 0.142 | 0.062 | 1.007 |
Rmeas _reflns.pdbx_Rrim_I_all _reflns_shell.pdbx_Rrim_I_all | 0.157 | 0.069 | 1.116 |
| Rpim | - | - | - |
Total number of observations _reflns.pdbx_number_measured_all | 313339 | - | - |
Total number unique _reflns.number_obs _reflns_shell.number_unique_obs | 58339 | 2736 | 10448 |
<I/σ(I)> _reflns.pdbx_netI_over_sigmaI _reflns_shell.meanI_over_sigI_obs | 5.97 | 22.06 | 0.95 |
Completeness [%] _reflns.percent_possible_obs _reflns_shell.percent_possible_all | 99.9 | 99.6 | 100.0 |
Multiplicity _reflns.pdbx_redundancy _reflns_shell.pdbx_redundancy | 5.4 | 5.5 | 5.3 |
CC(1/2) _reflns.pdbx_CC_half _reflns_shell.pdbx_CC_half | 0.996 | 0.996 | 0.503 |
| Refinement | |
|---|---|
PDB entry ID _entry.id | 6H3Q |
Deposition date _pdbx_database_status.recvd_initial_deposition_date | 2018-07-19 |
Resolution _refine.ls_d_res_low _refine.ls_d_res_high | 69.8 - 1.310 Å |
Rwork/Rfree _refine.ls_R_factor_R_work _refine.ls_R_factor_R_free | 0.1821 / 0.2069 |
Structure solution method _refine.pdbx_method_to_determine_struct | FOURIER SYNTHESIS |
Starting model _refine.pdbx_starting_model | 4FIK |