6PPZ
Crystal structure of NeuB, an N-acetylneuraminate synthase from Neisseria meningitidis, in complex with manganese, inorganic phosphate, and N-acetylmannosamine (NeuB.Mn2+.Pi.ManNAc)
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | ROTATING ANODE |
Source details | RIGAKU RU300 |
Temperature [K] | 100 |
Detector technology | IMAGE PLATE |
Collection date | 2007-12-06 |
Detector | RIGAKU RAXIS IV++ |
Wavelength(s) | 1.5418 |
Spacegroup name | P 21 21 2 |
Unit cell lengths | 57.990, 75.860, 77.660 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 29.690 - 2.400 |
R-factor | 0.183 |
Rwork | 0.179 |
R-free | 0.26520 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 1xuz |
RMSD bond length | 0.008 |
RMSD bond angle | 0.865 |
Data reduction software | HKL-2000 |
Data scaling software | HKL-2000 |
Phasing software | MOLREP |
Refinement software | PHENIX (1.14_3260) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 46.460 | 2.480 |
High resolution limit [Å] | 2.400 | 2.400 |
Rmerge | 0.109 | 0.344 |
Number of reflections | 13862 | 1280 |
<I/σ(I)> | 9.1 | 4 |
Completeness [%] | 99.2 | 98.5 |
Redundancy | 3.93 | 3.86 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 6.2 | 293 | 1.75 M malic acid, pH 6.2 2M NaH2PO4, pH 6.2, 10 mM MnCl2, 10 mM ManNAc, 10 mM NeuNAc oxime, 10 mM NH2OH |