4XHB
Crystal structure of the NanB sialidase from streptococcus pneumoniae in complex with pentanediol and CHES
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | ROTATING ANODE |
Source details | RIGAKU MICROMAX-007 HF |
Temperature [K] | 100 |
Detector technology | CCD |
Collection date | 2011-06-21 |
Detector | RIGAKU |
Wavelength(s) | 1.5418 |
Spacegroup name | P 21 21 21 |
Unit cell lengths | 76.494, 82.585, 117.193 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 9.981 - 1.880 |
R-factor | 0.1516 |
Rwork | 0.150 |
R-free | 0.18740 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 2vw0 |
RMSD bond length | 0.007 |
RMSD bond angle | 1.096 |
Data reduction software | HKL-2000 |
Data scaling software | HKL-2000 |
Phasing software | PHASER (2.1.4) |
Refinement software | PHENIX |
Data quality characteristics
Overall | Inner shell | Outer shell | |
Low resolution limit [Å] | 10.000 | 10.000 | 1.910 |
High resolution limit [Å] | 1.880 | 4.900 | 1.880 |
Rmerge | 0.055 | 0.040 | 0.188 |
Total number of observations | 271960 | ||
Number of reflections | 55181 | ||
<I/σ(I)> | 18.7 | ||
Completeness [%] | 91.0 | 80.8 | 93.5 |
Redundancy | 4.9 | 5.8 | 4.4 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 8 | 298 | 7% PEG 8000, 0.1M IMIDAZOLE |