6NCS
Crystal structure of N-acetylneuraminic acid (Sialic acid) synthetase from Leptospira borgpetersenii serovar Hardjo-bovis in complex with citrate
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | ROTATING ANODE |
Source details | RIGAKU FR-E+ SUPERBRIGHT |
Temperature [K] | 100 |
Detector technology | CCD |
Collection date | 2017-11-10 |
Detector | RIGAKU SATURN 944+ |
Wavelength(s) | 1.5418 |
Spacegroup name | P 1 21 1 |
Unit cell lengths | 69.880, 49.120, 88.850 |
Unit cell angles | 90.00, 112.41, 90.00 |
Refinement procedure
Resolution | 43.375 - 1.800 |
R-factor | 0.1573 |
Rwork | 0.156 |
R-free | 0.19830 |
Structure solution method | SAD |
RMSD bond length | 0.006 |
RMSD bond angle | 0.824 |
Data reduction software | XDS |
Data scaling software | XSCALE |
Phasing software | PHASER |
Refinement software | PHENIX (dev_3339) |
Data quality characteristics
Overall | Inner shell | Outer shell | |
Low resolution limit [Å] | 43.375 | 43.375 | 1.850 |
High resolution limit [Å] | 1.800 | 8.050 | 1.800 |
Rmerge | 0.057 | 0.037 | 0.398 |
Rmeas | 0.060 | 0.039 | 0.428 |
Total number of observations | 517998 | ||
Number of reflections | 50583 | 632 | 3381 |
<I/σ(I)> | 25 | 62.58 | 4.23 |
Completeness [%] | 97.1 | 98.8 | 88.2 |
Redundancy | 10.241 | 12.704 | 6.728 |
CC(1/2) | 0.999 | 0.999 | 0.941 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 7.5 | 285 | Molecular Dimensions Morpheus screen, condition G8: 12.5% w/v PEG 1000, 12.5% w/v PEG 3350, 12.5% v/v MPD: 20mM each: sodium formate, ammonium acetate, trisodium citrate, sodium potassium L-tartrate, sodium oxamate: 100mM MOPS/HEPES-Na pH 7.5: LpboA.19655.b.B1.PS38488 at 22.9mg/ml. For phasing, the crystal was incubated for 20sec in reservoir solution with additional 10% of 5M NaI in ethylene glycol (500mM final concentration). Cryo: direct: tray: 303852g8: puck hyz8-5. |