| 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 BM30A |
Synchrotron site _diffrn_source.pdbx_synchrotron_site | ESRF |
Beamline _diffrn_source.pdbx_synchrotron_beamline | BM30A |
Temperature [K] _diffrn.ambient_temp | 100 |
Detector technology _diffrn_detector.detector | PIXEL |
Collection date _diffrn_detector.pdbx_collection_date | 2017-06-14 |
Detector _diffrn_detector.type | DECTRIS PILATUS3 S 6M |
Wavelength(s) [Å] _diffrn_source.pdbx_wavelength_list | 0.999 |
| Software | |
Data reduction _software.classification | XDS |
Data scaling _software.classification | XSCALE |
Phasing _software.classification | FFT |
Refinement _software.classification | REFMAC (5.8.0238) |
| 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} | 79.470 94.939 104.098 90.0 90.0 90.0 |
Wavelength _diffrn_radiation_wavelength.wavelength | 0.99900 Å |
| Data quality metrics | Overall | OuterShell |
|---|---|---|
Low resolution limit [Å] _reflns.d_resolution_low _reflns_shell.d_res_low | 70.150 | 1.160 |
High resolution limit [Å] _reflns.d_resolution_high _reflns_shell.d_res_high | 1.100 | 1.100 |
Rmerge _reflns.pdbx_Rmerge_I_obs _reflns_shell.Rmerge_I_obs | 0.056 | 0.460 |
Rmeas _reflns.pdbx_Rrim_I_all _reflns_shell.pdbx_Rrim_I_all | 0.063 | 0.516 |
Rpim _reflns.pdbx_Rpim_I_all _reflns_shell.pdbx_Rpim_I_all | 0.028 | 0.231 |
| Total number of observations | - | - |
Total number unique _reflns.number_obs _reflns_shell.number_unique_obs | 147453 | 20666 |
<I/σ(I)> _reflns.pdbx_netI_over_sigmaI _reflns_shell.meanI_over_sigI_obs | 10.10 | 2.40 |
Completeness [%] _reflns.percent_possible_obs _reflns_shell.percent_possible_all | 93.1 | 90.0 |
Multiplicity _reflns.pdbx_redundancy _reflns_shell.pdbx_redundancy | 4.7 | 4.8 |
CC(1/2) _reflns.pdbx_CC_half _reflns_shell.pdbx_CC_half | 0.999 | 0.879 |
| Refinement | |
|---|---|
PDB entry ID _entry.id | 6IC1 |
Deposition date _pdbx_database_status.recvd_initial_deposition_date | 2018-12-01 |
Resolution _refine.ls_d_res_low _refine.ls_d_res_high | 70.2 - 1.100 Å |
R _refine.ls_R_factor_obs | 0.1155 |
Rwork _refine.ls_R_factor_R_work | 0.1155 WARNING: no Rfree given? |
Structure solution method _refine.pdbx_method_to_determine_struct | FOURIER SYNTHESIS |
Starting model _refine.pdbx_starting_model | 1R51 |