5NO9
NLPPya in complex with mannosamine
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | ELETTRA BEAMLINE 5.2R |
Synchrotron site | ELETTRA |
Beamline | 5.2R |
Temperature [K] | 100 |
Detector technology | PIXEL |
Collection date | 2015-11-16 |
Detector | DECTRIS PILATUS 2M |
Wavelength(s) | 1.0 |
Spacegroup name | C 2 2 21 |
Unit cell lengths | 115.026, 122.284, 121.138 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 36.586 - 1.750 |
R-factor | 0.1752 |
Rwork | 0.174 |
R-free | 0.20310 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 3GNU truncated |
RMSD bond length | 0.006 |
RMSD bond angle | 0.808 |
Data reduction software | XDS (VERSION March 1, 2015) |
Data scaling software | XSCALE (VERSION March 1, 2015) |
Phasing software | PHASER (2.5.6) |
Refinement software | PHENIX (1.11.1) |
Data quality characteristics
Overall | Inner shell | Outer shell | |
Low resolution limit [Å] | 36.586 | 36.586 | 1.850 |
High resolution limit [Å] | 1.750 | 5.210 | 1.750 |
Rmerge | 0.108 | 0.054 | 0.805 |
Rmeas | 0.117 | 0.059 | 0.871 |
Number of reflections | 85931 | 3444 | 13558 |
<I/σ(I)> | 11.63 | 29.54 | 2.19 |
Completeness [%] | 99.5 | 99.6 | 98.3 |
Redundancy | 6.68 | 6.606 | 6.711 |
CC(1/2) | 0.997 | 0.997 | 0.809 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 9 | 293 | PEG 4000 MgCl2 Tris Glycerol Methanol |