| 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 17-ID |
Synchrotron site _diffrn_source.pdbx_synchrotron_site | APS |
Beamline _diffrn_source.pdbx_synchrotron_beamline | 17-ID |
Temperature [K] _diffrn.ambient_temp | 100 |
Detector technology _diffrn_detector.detector | PIXEL |
Collection date _diffrn_detector.pdbx_collection_date | 2010-11-26 |
Detector _diffrn_detector.type | DECTRIS PILATUS 6M |
Wavelength(s) [Å] _diffrn_source.pdbx_wavelength_list | 1.7401 |
| Software | |
Data processing _software.classification | SCALA (Phil R. Evans; pre@mrc-lmb.cam.ac.uk) |
Data reduction _software.classification | XDS |
Data scaling _software.classification | SCALA |
Refinement _software.classification | PHENIX (1.6.4_486; Paul D. Adams; PDAdams@lbl.gov) |
| General information | |
Spacegroup name _symmetry.space_group_name_H-M | F 4 3 2 |
Unit cell parameters _cell.length_{a,b,c} _cell.angle_{alpha,beta,gamma} | 170.729 170.729 170.729 90.0 90.0 90.0 |
Wavelength _diffrn_radiation_wavelength.wavelength | 1.74010 Å |
| Data quality metrics | Overall | OuterShell |
|---|---|---|
Low resolution limit [Å] _reflns.d_resolution_low _reflns_shell.d_res_low | 98.570 | 1.740 |
High resolution limit [Å] _reflns.d_resolution_high _reflns_shell.d_res_high | 1.650 | 1.650 |
Rmerge _reflns.pdbx_Rmerge_I_obs _reflns_shell.Rmerge_I_obs | 0.122 | 0.588 |
| Rmeas | - | - |
| Rpim | - | - |
| Total number of observations | - | - |
Total number unique _reflns.number_obs _reflns_shell.number_unique_all | 25503 | 3003 |
<I/σ(I)> _reflns.pdbx_netI_over_sigmaI _reflns_shell.meanI_over_sigI_obs | 20.81 | 2.02 |
Completeness [%] _reflns.percent_possible_obs _reflns_shell.percent_possible_all | 97.3 | 81.2 |
Multiplicity _reflns.pdbx_redundancy _reflns_shell.pdbx_redundancy | 29.2 | 4.0 |
| CC(1/2) | - | - |
| Refinement | |
|---|---|
PDB entry ID _entry.id | 3R2R |
Deposition date _pdbx_database_status.recvd_initial_deposition_date | 2011-03-14 |
Resolution _refine.ls_d_res_low _refine.ls_d_res_high | 60.4 - 1.650 Å |
Rwork/Rfree _refine.ls_R_factor_R_work _refine.ls_R_factor_R_free | 0.1553 / 0.1826 |
Structure solution method _refine.pdbx_method_to_determine_struct | FOURIER SYNTHESIS |
Starting model _refine.pdbx_starting_model | pdb entry 3R2H |