4JTJ
Crystal structure of R117K mutant of 3-deoxy-D-manno-octulosonate 8-phosphate synthase (KDO8PS) from Neisseria meningitidis
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | ROTATING ANODE |
Source details | RIGAKU MICROMAX-007 |
Temperature [K] | 120 |
Detector technology | IMAGE PLATE |
Collection date | 2005-12-02 |
Detector | RIGAKU RAXIS IV++ |
Wavelength(s) | 1.5418 |
Spacegroup name | P 21 21 21 |
Unit cell lengths | 81.468, 85.370, 163.023 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 39.550 - 1.750 |
R-factor | 0.1979 |
Rwork | 0.197 |
R-free | 0.22630 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 2qkf |
RMSD bond length | 0.018 |
RMSD bond angle | 1.797 |
Data reduction software | d*TREK (9.4SSI) |
Data scaling software | d*TREK (9.4SSI) |
Refinement software | REFMAC |
Data quality characteristics
Overall | Inner shell | Outer shell | |
Low resolution limit [Å] | 39.930 | 39.930 | 1.810 |
High resolution limit [Å] | 1.750 | 3.770 | 1.750 |
Rmerge | 0.041 | 0.023 | 0.325 |
Total number of observations | 52073 | 25280 | |
Number of reflections | 113642 | ||
<I/σ(I)> | 14.1 | 43.6 | 2.7 |
Completeness [%] | 98.8 | 97.3 | 93 |
Redundancy | 4.07 | 4.41 | 2.39 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 4.6 | 297 | 20 mg/mL protein (in 10 mM BTP pH 7.5) mixed 1:1 with reservoir liquor containing 100 mM NaOAc (pH 4.6) and 0.6-3.0 M NaCl, cryoprotectant 20% glycerol and reservoir solution, Vapor diffusion, hanging drop, temperature 297K, VAPOR DIFFUSION, HANGING DROP |