| 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 ID29 |
Synchrotron site _diffrn_source.pdbx_synchrotron_site | ESRF |
Beamline _diffrn_source.pdbx_synchrotron_beamline | ID29 |
Temperature [K] _diffrn.ambient_temp | 100 |
Detector technology _diffrn_detector.detector | PIXEL |
Collection date _diffrn_detector.pdbx_collection_date | 2016-06-25 |
Detector _diffrn_detector.type | DECTRIS PILATUS 6M |
Wavelength(s) [Å] _diffrn_source.pdbx_wavelength_list | 1.0080 |
| Software | |
Data reduction _software.classification | XDS (VERSION Oct 15, 2015) |
Data scaling _software.classification | Aimless (0.3.11) |
Phasing _software.classification | SHELXDE (2013/2) |
Refinement _software.classification | REFMAC |
| 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} | 61.421 103.923 186.287 90.0 90.0 90.0 |
Wavelength _diffrn_radiation_wavelength.wavelength | 1.00800 Å |
| Data quality metrics | Overall | InnerShell | OuterShell |
|---|---|---|---|
Low resolution limit [Å] _reflns.d_resolution_low _reflns_shell.d_res_low | 46.570 | 46.570 | 3.820 |
High resolution limit [Å] _reflns.d_resolution_high _reflns_shell.d_res_high | 3.490 | 8.550 | 3.490 |
Rmerge _reflns.pdbx_Rmerge_I_obs _reflns_shell.Rmerge_I_obs | 0.242 | 0.067 | 1.189 |
Rmeas _reflns.pdbx_Rrim_I_all _reflns_shell.pdbx_Rrim_I_all | 0.249 | 0.069 | 1.226 |
Rpim _reflns.pdbx_Rpim_I_all _reflns_shell.pdbx_Rpim_I_all | 0.060 | 0.017 | 0.294 |
Total number of observations _reflns.pdbx_number_measured_all _reflns_shell.number_measured_all | 262316 | 16868 | 60835 |
Total number unique _reflns.number_obs _reflns_shell.number_unique_obs | 15726 | 1187 | 3595 |
<I/σ(I)> _reflns.pdbx_netI_over_sigmaI _reflns_shell.pdbx_netI_over_sigmaI_obs | 10.00 | 33.10 | 2.90 |
Completeness [%] _reflns.percent_possible_obs _reflns_shell.percent_possible_all | 99.2 | 99.4 | 96.8 |
Multiplicity _reflns.pdbx_redundancy _reflns_shell.pdbx_redundancy | 16.7 | 14.2 | 16.9 |
CC(1/2) _reflns.pdbx_CC_half _reflns_shell.pdbx_CC_half | 0.998 | 0.999 | 0.802 |
| Refinement | |
|---|---|
PDB entry ID _entry.id | 6GBP |
Deposition date _pdbx_database_status.recvd_initial_deposition_date | 2018-04-16 |
Resolution _refine.ls_d_res_low _refine.ls_d_res_high | 30.0 - 3.490 Å |
Rwork/Rfree _refine.ls_R_factor_R_work _refine.ls_R_factor_R_free | 0.2208 / 0.2811 |
Structure solution method _refine.pdbx_method_to_determine_struct | SAD |