| 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 24-ID-E |
Synchrotron site _diffrn_source.pdbx_synchrotron_site | APS |
Beamline _diffrn_source.pdbx_synchrotron_beamline | 24-ID-E |
Temperature [K] _diffrn.ambient_temp | 100 |
Detector technology _diffrn_detector.detector | CCD |
Collection date _diffrn_detector.pdbx_collection_date | 2015-03-23 |
Detector _diffrn_detector.type | ADSC QUANTUM 315 |
Wavelength(s) [Å] _diffrn_source.pdbx_wavelength_list | 0.97925 |
| Software | |
Data reduction #1 _software.classification | HKL-2000 |
Data reduction #2 _software.classification | DENZO |
Data scaling #1 _software.classification | HKL-2000 |
Data scaling #2 _software.classification | SCALEPACK |
Phasing _software.classification | PHASER (2.5.7) |
Model building _software.classification | Coot |
Refinement _software.classification | PHENIX (1.8.2_1309) |
| General information | |
Spacegroup name _symmetry.space_group_name_H-M | I 2 2 2 |
Unit cell parameters _cell.length_{a,b,c} _cell.angle_{alpha,beta,gamma} | 60.862 124.502 146.159 90.0 90.0 90.0 |
Wavelength _diffrn_radiation_wavelength.wavelength | 0.97925 Å |
| Data quality metrics | Overall | InnerShell | OuterShell |
|---|---|---|---|
Low resolution limit [Å] _reflns.d_resolution_low _reflns_shell.d_res_low | 47.389 | 50.000 | 2.730 |
High resolution limit [Å] _reflns.d_resolution_high _reflns_shell.d_res_high | 2.680 | 7.270 | 2.680 |
Rmerge _reflns.pdbx_Rmerge_I_obs _reflns_shell.Rmerge_I_obs | 0.119 | 0.051 | 0.638 |
Rmeas _reflns.pdbx_Rrim_I_all _reflns_shell.pdbx_Rrim_I_all | 0.164 | 0.070 | 0.879 |
Rpim _reflns.pdbx_Rpim_I_all _reflns_shell.pdbx_Rpim_I_all | 0.113 | 0.048 | 0.601 |
Total number of observations _reflns.pdbx_number_measured_all | 47496 | - | - |
Total number unique _reflns.number_obs _reflns_shell.number_unique_all | 15432 | 1376 | 1443 |
<I/σ(I)> _reflns.pdbx_netI_over_sigmaI | 5.60 | - | - |
Completeness [%] _reflns.percent_possible_obs _reflns_shell.percent_possible_all | 96.0 | 92.3 | 96.1 |
Multiplicity _reflns.pdbx_redundancy _reflns_shell.pdbx_redundancy | 1.7 | 1.8 | 1.6 |
CC(1/2) _reflns_shell.pdbx_CC_half | - | 0.989 | 0.538 |
| Refinement | |
|---|---|
PDB entry ID _entry.id | 5TRP |
Deposition date _pdbx_database_status.recvd_initial_deposition_date | 2016-10-27 |
Resolution _refine.ls_d_res_low _refine.ls_d_res_high | 47.4 - 2.692 Å |
Rwork/Rfree _refine.ls_R_factor_R_work _refine.ls_R_factor_R_free | 0.2112 / 0.2561 |
Structure solution method _refine.pdbx_method_to_determine_struct | MOLECULAR REPLACEMENT |
Starting model (for MR) _refine.pdbx_starting_model | 5F6I, 4LSS |