6N9A
Crystal Structure of Thermotoga maritima threonylcarbamoyladenosine biosynthesis complex TsaB2D2E2 bound to ATP and carboxy-AMP
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | SSRL BEAMLINE BL14-1 |
Synchrotron site | SSRL |
Beamline | BL14-1 |
Temperature [K] | 80 |
Detector technology | CCD |
Collection date | 2016-12-02 |
Detector | MARMOSAIC 325 mm CCD |
Wavelength(s) | 1.19499 |
Spacegroup name | P 31 2 1 |
Unit cell lengths | 124.053, 124.053, 119.035 |
Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
Resolution | 42.940 - 2.500 |
R-factor | 0.12681 |
Rwork | 0.122 |
R-free | 0.21438 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 2a6a |
RMSD bond length | 0.003 |
RMSD bond angle | 0.783 |
Data reduction software | HKL-3000 |
Data scaling software | HKL-3000 |
Phasing software | PHENIX |
Refinement software | REFMAC (5.8.0222) |
Data quality characteristics
Overall | Inner shell | Outer shell | |
Low resolution limit [Å] | 107.430 | 107.430 | 2.540 |
High resolution limit [Å] | 2.500 | 6.790 | 2.500 |
Rmerge | 0.122 | 0.060 | 1.886 |
Rmeas | 0.130 | 0.063 | 2.297 |
Rpim | 0.042 | 0.021 | 1.281 |
Number of reflections | 36821 | 2000 | 1541 |
<I/σ(I)> | 6.1 | ||
Completeness [%] | 98.8 | 99.1 | 84.2 |
Redundancy | 9 | 8.9 | 2.6 |
CC(1/2) | 0.997 | 0.182 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 7.5 | 293 | 2 uL sample solution containing 3.1 mg/mL protein, 50 mM Tris (pH 7.5), 50 mM NaCl, 1 mM ATP and 0.1 mM MgCl2 with 2 uL reservoir solution containing 8% polyethylene glycol (PEG) 400, 100 mM KCl, 50 mM MES (pH 6.0) and 0.8 mM MgCl2 |