| 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 | PIXEL |
Collection date _diffrn_detector.pdbx_collection_date | 2015-05-04 |
Detector _diffrn_detector.type | DECTRIS PILATUS 6M-F |
Wavelength(s) [Å] _diffrn_source.pdbx_wavelength_list | 0.8726 |
| Software | |
Data reduction _software.classification | XDS (November 3, 2014) |
Data scaling _software.classification | Aimless (0.5.2) |
Phasing _software.classification | PHASER |
Refinement _software.classification | PHENIX (1.9-1692) |
| General information | |
Spacegroup name _symmetry.space_group_name_H-M | I 4 2 2 |
Unit cell parameters _cell.length_{a,b,c} _cell.angle_{alpha,beta,gamma} | 75.5 75.5 218.1 90.0 90.0 90.0 |
Wavelength _diffrn_radiation_wavelength.wavelength | 0.87260 Å |
| Data quality metrics | Overall | InnerShell | OuterShell |
|---|---|---|---|
Low resolution limit [Å] _reflns.d_resolution_low _reflns_shell.d_res_low | 47.950 | 47.950 | 2.740 |
High resolution limit [Å] _reflns.d_resolution_high _reflns_shell.d_res_high | 2.650 | 10.260 | 2.650 |
Rmerge _reflns.pdbx_Rmerge_I_obs _reflns_shell.Rmerge_I_obs | 0.172 | 0.078 | 4.389 |
| Rmeas | - | - | - |
Rpim _reflns.pdbx_Rpim_I_all _reflns_shell.pdbx_Rpim_I_all | 0.036 | 0.018 | 0.911 |
Total number of observations _reflns.pdbx_number_measured_all _reflns_shell.number_measured_all | 244255 | 4385 | 23228 |
Total number unique _reflns.number_obs _reflns_shell.number_unique_all | 9607 | 209 | 918 |
<I/σ(I)> _reflns.pdbx_netI_over_sigmaI _reflns_shell.meanI_over_sigI_obs | 14.20 | 45.30 | 1.00 |
Completeness [%] _reflns.percent_possible_obs _reflns_shell.percent_possible_all | 99.8 | 98.8 | 97.9 |
Multiplicity _reflns.pdbx_redundancy _reflns_shell.pdbx_redundancy | 25.4 | 21.0 | 25.8 |
CC(1/2) _reflns.pdbx_CC_half _reflns_shell.pdbx_CC_half | 0.997 | 0.995 | 0.376 |
| Refinement | |
|---|---|
PDB entry ID _entry.id | 5E44 |
Deposition date _pdbx_database_status.recvd_initial_deposition_date | 2015-10-05 |
Resolution _refine.ls_d_res_low _refine.ls_d_res_high | 47.9 - 2.650 Å |
Rwork/Rfree _refine.ls_R_factor_R_work _refine.ls_R_factor_R_free | 0.1879 / 0.2424 |
Structure solution method _refine.pdbx_method_to_determine_struct | MOLECULAR REPLACEMENT |
Starting model (for MR) _refine.pdbx_starting_model | 4i20 |