| 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 ID23-1 |
Synchrotron site _diffrn_source.pdbx_synchrotron_site | ESRF |
Beamline _diffrn_source.pdbx_synchrotron_beamline | ID23-1 |
Temperature [K] _diffrn.ambient_temp | 100 |
Detector technology _diffrn_detector.detector | CCD |
Collection date _diffrn_detector.pdbx_collection_date | 2017-05-23 |
Detector _diffrn_detector.type | ADSC QUANTUM 315r |
Wavelength(s) [Å] _diffrn_source.pdbx_wavelength_list | 0.980 |
| Software | |
Data reduction _software.classification | XDS |
Data scaling _software.classification | Aimless |
Phasing _software.classification | PHASER |
Refinement _software.classification | REFMAC (5.8.0222) |
| 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} | 44.080 57.093 116.381 90.0 96.0 90.0 |
Wavelength _diffrn_radiation_wavelength.wavelength | 0.98000 Å |
| Data quality metrics | Overall | OuterShell |
|---|---|---|
Low resolution limit [Å] _reflns.d_resolution_low _reflns_shell.d_res_low | 43.840 | 2.300 |
High resolution limit [Å] _reflns.d_resolution_high _reflns_shell.d_res_high | 2.300 | 2.279 |
Rmerge _reflns.pdbx_Rmerge_I_obs | 0.047 | - |
Rmeas _reflns.pdbx_Rrim_I_all | 0.067 | - |
Rpim _reflns.pdbx_Rpim_I_all | 0.047 | - |
| Total number of observations | - | - |
Total number unique _reflns.number_obs _reflns_shell.number_unique_obs | 25773 | 2743 |
<I/σ(I)> _reflns.pdbx_netI_over_sigmaI | 8.96 | - |
Completeness [%] _reflns.percent_possible_obs _reflns_shell.percent_possible_all | 99.6 | 78.1 |
Multiplicity _reflns.pdbx_redundancy _reflns_shell.pdbx_redundancy | 2.0 | 2.0 |
CC(1/2) _reflns.pdbx_CC_half _reflns_shell.pdbx_CC_half | 0.998 | 0.785 |
| Refinement | |
|---|---|
PDB entry ID _entry.id | 6FDU |
Deposition date _pdbx_database_status.recvd_initial_deposition_date | 2017-12-26 |
Resolution _refine.ls_d_res_low _refine.ls_d_res_high | 43.8 - 2.300 Å |
Rwork/Rfree _refine.ls_R_factor_R_work _refine.ls_R_factor_R_free | 0.1999 / 0.2400 |
Structure solution method _refine.pdbx_method_to_determine_struct | MOLECULAR REPLACEMENT |
Starting model (for MR) _refine.pdbx_starting_model | 5B5Q |