| 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-3 |
Synchrotron site _diffrn_source.pdbx_synchrotron_site | ESRF |
Beamline _diffrn_source.pdbx_synchrotron_beamline | MASSIF-3 |
Temperature [K] _diffrn.ambient_temp | 100 |
Detector technology _diffrn_detector.detector | PIXEL |
Collection date _diffrn_detector.pdbx_collection_date | 2016-12-09 |
Detector _diffrn_detector.type | DECTRIS EIGER X 4M |
Wavelength(s) [Å] _diffrn_source.pdbx_wavelength_list | 0.96770 |
| Software | |
Data reduction _software.classification | XDS (Wolfgang Kabsch; Wolfgang.Kabsch@mpimf-heidelberg.mpg.de) |
Data scaling _software.classification | Aimless (0.5.27; 18/05/16; Phil Evans) |
Phasing _software.classification | PHASER (Randy J. Read; cimr-phaser@lists.cam.ac.uk) |
Refinement _software.classification | REFMAC (5.8.0158) |
| 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} | 55.44 49.31 61.90 90.00 107.21 90.00 |
Wavelength _diffrn_radiation_wavelength.wavelength | 0.96770 Å |
| Data quality metrics | Overall | InnerShell | OuterShell |
|---|---|---|---|
Low resolution limit [Å] _reflns.d_resolution_low _reflns_shell.d_res_low | 46.950 | 46.950 | 2.380 |
High resolution limit [Å] _reflns.d_resolution_high _reflns_shell.d_res_high | 2.300 | 8.910 | 2.300 |
Rmerge _reflns.pdbx_Rmerge_I_obs _reflns_shell.Rmerge_I_obs | 0.137 | 0.049 | 1.775 |
Rmeas _reflns.pdbx_Rrim_I_all _reflns_shell.pdbx_Rrim_I_all | 0.152 | 0.055 | 1.962 |
Rpim _reflns.pdbx_Rpim_I_all _reflns_shell.pdbx_Rpim_I_all | 0.064 | 0.024 | 0.825 |
Total number of observations _reflns.pdbx_number_measured_all _reflns_shell.number_measured_all | 77646 | 1316 | 8006 |
Total number unique _reflns.number_obs _reflns_shell.number_unique_obs | 14259 | 267 | 1412 |
<I/σ(I)> _reflns.pdbx_netI_over_sigmaI _reflns_shell.pdbx_netI_over_sigmaI_obs | 8.90 | 45.50 | 1.00 |
Completeness [%] _reflns.percent_possible_obs _reflns_shell.percent_possible_all | 99.1 | 98.3 | 99.7 |
Multiplicity _reflns.pdbx_redundancy _reflns_shell.pdbx_redundancy | 5.4 | 4.9 | 5.7 |
CC(1/2) _reflns.pdbx_CC_half _reflns_shell.pdbx_CC_half | 0.996 | 0.997 | 0.375 |
| Refinement | |
|---|---|
PDB entry ID _entry.id | 6F4L |
Deposition date _pdbx_database_status.recvd_initial_deposition_date | 2017-11-29 |
Resolution _refine.ls_d_res_low _refine.ls_d_res_high | 47.0 - 2.300 Å |
Rwork/Rfree _refine.ls_R_factor_R_work _refine.ls_R_factor_R_free | 0.2019 / 0.2204 |
Structure solution method _refine.pdbx_method_to_determine_struct | MOLECULAR REPLACEMENT |
Starting model (for MR) _refine.pdbx_starting_model | 4P3X |