| 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 ID23-2 |
Synchrotron site _diffrn_source.pdbx_synchrotron_site | ESRF |
Beamline _diffrn_source.pdbx_synchrotron_beamline | ID23-2 |
Temperature [K] _diffrn.ambient_temp | 100 |
Detector technology _diffrn_detector.detector | CCD |
Collection date _diffrn_detector.pdbx_collection_date | 2011-09-28 |
Detector _diffrn_detector.type | MARMOSAIC 225 mm CCD |
Wavelength(s) [Å] _diffrn_source.pdbx_wavelength_list | 0.873 |
| Software | |
Data reduction _software.classification | XDS (0.3.5) |
Data scaling #1 _software.classification | Aimless |
Data scaling #2 _software.classification | XSCALE |
Refinement _software.classification | PHENIX (phenix.refine: 1.9_1692) |
| General information | |
Spacegroup name _symmetry.space_group_name_H-M | P 41 2 2 |
Unit cell parameters _cell.length_{a,b,c} _cell.angle_{alpha,beta,gamma} | 98.397 98.397 208.018 90.0 90.0 90.0 |
Wavelength _diffrn_radiation_wavelength.wavelength | 0.87300 Å |
| Data quality metrics | Overall | InnerShell | OuterShell |
|---|---|---|---|
Low resolution limit [Å] _reflns.d_resolution_low _reflns_shell.d_res_low | 88.950 | 88.950 | 2.430 |
High resolution limit [Å] _reflns.d_resolution_high _reflns_shell.d_res_high | 2.350 | 9.090 | 2.350 |
Rmerge _reflns_shell.Rmerge_I_obs | - | - | 0.025 |
| Rmeas | - | - | - |
Rpim _reflns.pdbx_Rpim_I_all _reflns_shell.pdbx_Rpim_I_all | 0.043 | 0.008 | 0.562 |
Total number of observations _reflns.pdbx_number_measured_all _reflns_shell.number_measured_all | 562480 | 9492 | 52231 |
Total number unique _reflns.number_obs _reflns_shell.number_unique_all | 43613 | 899 | 4107 |
<I/σ(I)> _reflns.pdbx_netI_over_sigmaI _reflns_shell.meanI_over_sigI_obs | 16.60 | 72.50 | 1.60 |
Completeness [%] _reflns.percent_possible_obs _reflns_shell.percent_possible_all | 99.8 | 99.8 | 97.8 |
Multiplicity _reflns.pdbx_redundancy _reflns_shell.pdbx_redundancy | 12.9 | 10.6 | 12.7 |
CC(1/2) _reflns.pdbx_CC_half _reflns_shell.pdbx_CC_half | 0.999 | 1.000 | 0.586 |
| Refinement | |
|---|---|
PDB entry ID _entry.id | 4WFC |
Deposition date _pdbx_database_status.recvd_initial_deposition_date | 2014-09-14 |
Resolution _refine.ls_d_res_low _refine.ls_d_res_high | 71.5 - 2.350 Å |
Rwork/Rfree _refine.ls_R_factor_R_work _refine.ls_R_factor_R_free | 0.1837 / 0.2240 |
Structure solution method _refine.pdbx_method_to_determine_struct | SAD |
Starting model _refine.pdbx_starting_model | The structure was solved with data from a Ta6Br14 soaked crystal at low resolution (5.2A) by SAD with SHELX and HKL2MAP using the anomalous Ta signal. Identifiable alpha-helices were manually placed and used as a starting model for SAD-MR by exploiting the anomalous Se signal from Se-Met derivatised crystal,using the program Phenix Autosol. The structure was finally modelled and refined using the natived data submitted. |