| 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 | ALS BEAMLINE 8.3.1 |
Synchrotron site _diffrn_source.pdbx_synchrotron_site | ALS |
Beamline _diffrn_source.pdbx_synchrotron_beamline | 8.3.1 |
Temperature [K] _diffrn.ambient_temp | 100 |
Detector technology _diffrn_detector.detector | CCD |
Collection date _diffrn_detector.pdbx_collection_date | 2011-06-02 |
Detector _diffrn_detector.type | ADSC QUANTUM 315r |
Wavelength(s) [Å] _diffrn_source.pdbx_wavelength_list | 1.116 |
| Software | |
Data reduction _software.classification | DENZO (Zbyszek Otwinowski; hkl@hkl-xray.com) |
Data scaling _software.classification | SCALEPACK (Zbyszek Otwinowski; hkl@hkl-xray.com) |
Phasing #1 _software.classification | PHASER (2.4.0; Tue Dec 6 02:52:43 2011 (svn ); Randy J. Read; cimr-phaser@lists.cam.ac.uk) |
Phasing #2 _software.classification | RESOLVE (2.15; 20-Mar-2010; Thomas C. Terwilliger; terwilliger@lanl.gov) |
Refinement #1 _software.classification | PHENIX (1.7.3_928; Paul D. Adams; PDAdams@lbl.gov) |
Refinement #2 _software.classification | ELVES |
| General information | |
Spacegroup name _symmetry.space_group_name_H-M | P 21 2 21 |
Unit cell parameters _cell.length_{a,b,c} _cell.angle_{alpha,beta,gamma} | 54.562 93.185 95.860 90.0 90.0 90.0 |
Wavelength _diffrn_radiation_wavelength.wavelength | 1.11600 Å |
| Data quality metrics | Overall | InnerShell | OuterShell |
|---|---|---|---|
Low resolution limit [Å] _reflns.d_resolution_low _reflns_shell.d_res_low | 50.000 | 50.000 | 2.590 |
High resolution limit [Å] _reflns.d_resolution_high _reflns_shell.d_res_high | 2.495 | 5.380 | 2.495 |
Rmerge _reflns.pdbx_Rmerge_I_obs _reflns_shell.Rmerge_I_obs | 0.109 | 0.041 | 0.632 |
| Rmeas | - | - | - |
| Rpim | - | - | - |
| Total number of observations | - | - | - |
Total number unique _reflns.number_obs _reflns_shell.number_unique_all | 16798 | 1887 | 1165 |
<I/σ(I)> _reflns.pdbx_netI_over_sigmaI _reflns_shell.meanI_over_sigI_obs | 12.10 | - | 1.93 |
Completeness [%] _reflns.percent_possible_obs _reflns_shell.percent_possible_all | 95.4 | 99.4 | 67.3 |
Multiplicity _reflns.pdbx_redundancy _reflns_shell.pdbx_redundancy | 3.6 | 3.3 | 3.4 |
| CC(1/2) | - | - | - |
| Refinement | |
|---|---|
PDB entry ID _entry.id | 4JQY |
Deposition date _pdbx_database_status.recvd_initial_deposition_date | 2013-03-20 |
Resolution _refine.ls_d_res_low _refine.ls_d_res_high | 47.9 - 2.495 Å |
Rwork/Rfree _refine.ls_R_factor_R_work _refine.ls_R_factor_R_free | 0.2066 / 0.2434 |
Structure solution method _refine.pdbx_method_to_determine_struct | MOLECULAR REPLACEMENT, SAD |
Starting model (for MR) _refine.pdbx_starting_model | WARNING: no starting model (for MR) given |