| 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 | APS BEAMLINE 21-ID-F |
Synchrotron site _diffrn_source.pdbx_synchrotron_site | APS |
Beamline _diffrn_source.pdbx_synchrotron_beamline | 21-ID-F |
Temperature [K] _diffrn.ambient_temp | 100 |
Detector technology _diffrn_detector.detector | CCD |
Collection date _diffrn_detector.pdbx_collection_date | 2015-07-15 |
Detector _diffrn_detector.type | MARMOSAIC 225 mm CCD |
Wavelength(s) [Å] _diffrn_source.pdbx_wavelength_list | 0.9787 |
| Software | |
Data collection _software.classification | HKL-2000 |
Data reduction #1 _software.classification | HKL-2000 |
Data reduction #2 _software.classification | HKL |
Data scaling #1 _software.classification | HKL-2000 |
Data scaling #2 _software.classification | HKL |
Phasing _software.classification | MOLREP |
Refinement _software.classification | BUSTER (2.10.2) |
| 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} | 62.142 101.647 173.521 90.0 90.0 90.0 |
Wavelength _diffrn_radiation_wavelength.wavelength | 0.97870 Å |
| Data quality metrics | Overall | InnerShell | OuterShell |
|---|---|---|---|
Low resolution limit [Å] _reflns.d_resolution_low _reflns_shell.d_res_low | 45.240 | 50.000 | 2.620 |
High resolution limit [Å] _reflns.d_resolution_high _reflns_shell.d_res_high | 2.580 | 7.000 | 2.580 |
Rmerge _reflns.pdbx_Rmerge_I_obs _reflns_shell.Rmerge_I_obs | 0.084 | 0.019 | 0.616 |
Rmeas _reflns.pdbx_Rrim_I_all | 0.093 | - | - |
Rpim _reflns.pdbx_Rpim_I_all | 0.039 | - | - |
Total number of observations _reflns.pdbx_number_measured_all | 188478 | - | - |
Total number unique _reflns.number_obs | 35513 | - | - |
<I/σ(I)> _reflns.pdbx_netI_over_sigmaI | 8.00 | - | - |
Completeness [%] _reflns.percent_possible_obs _reflns_shell.percent_possible_all | 99.9 | 98.6 | 99.7 |
Multiplicity _reflns.pdbx_redundancy _reflns_shell.pdbx_redundancy | 5.3 | 4.8 | 5.2 |
CC(1/2) _reflns_shell.pdbx_CC_half | - | 0.999 | 0.836 |
| Refinement | |
|---|---|
PDB entry ID _entry.id | 5UFI |
Deposition date _pdbx_database_status.recvd_initial_deposition_date | 2017-01-04 |
Resolution _refine.ls_d_res_low _refine.ls_d_res_high | 45.2 - 2.580 Å |
Rwork/Rfree _refine.ls_R_factor_R_work _refine.ls_R_factor_R_free | 0.2100 / 0.2400 |
Structure solution method _refine.pdbx_method_to_determine_struct | MOLECULAR REPLACEMENT |
Starting model (for MR) _refine.pdbx_starting_model | in-house model |