3QQ1
Crystal structure of a double mutant [A58P, DEL(N59)] of 3-deoxy-D-manno-octulosonate 8-phosphate synthase (KDO8PS) from Neisseria meningitidis
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | AUSTRALIAN SYNCHROTRON BEAMLINE MX2 |
Synchrotron site | Australian Synchrotron |
Beamline | MX2 |
Temperature [K] | 100 |
Detector technology | CCD |
Collection date | 2010-11-13 |
Detector | ADSC QUANTUM 315r |
Wavelength(s) | 0.9537 |
Spacegroup name | P 21 21 21 |
Unit cell lengths | 81.820, 85.150, 163.780 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 47.890 - 2.700 |
R-factor | 0.2143 |
Rwork | 0.211 |
R-free | 0.27490 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 2qkf |
RMSD bond length | 0.008 |
RMSD bond angle | 1.115 |
Data reduction software | MOSFLM |
Data scaling software | SCALA (3.3.15) |
Refinement software | REFMAC |
Data quality characteristics
Overall | Inner shell | Outer shell | |
Low resolution limit [Å] | 54.593 | 54.593 | 2.850 |
High resolution limit [Å] | 2.700 | 8.540 | 2.700 |
Rmerge | 0.029 | 0.503 | |
Rmeas | 0.033 | 0.564 | |
Rpim | 0.015 | 0.251 | |
Total number of observations | 5117 | 22332 | |
Number of reflections | 32102 | ||
<I/σ(I)> | 10.2 | 22.3 | 3.2 |
Completeness [%] | 99.7 | 99.4 | 99.5 |
Redundancy | 4.7 | 4.5 | 4.8 |
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. Immediately prior to data collection, crystals were harvested and soaked briefly in cryoprotectant solution, comprising 20% glycerol and the reservoir solution, Vapor diffusion, hanging drop, temperature 297K |