3SWI
E. Cloacae MurA in complex with Enolpyruvyl-UDP-N-acetylgalactosamine and covalent adduct of PEP with CYS115
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | ROTATING ANODE |
Source details | RIGAKU MICROMAX-007 HF |
Temperature [K] | 93 |
Detector technology | CCD |
Collection date | 2010-05-23 |
Detector | RIGAKU SATURN 944+ |
Spacegroup name | I 2 3 |
Unit cell lengths | 137.400, 137.400, 137.400 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 19.430 - 2.800 |
R-factor | 0.188 |
Rwork | 0.188 |
R-free | 0.26300 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 3su9 |
RMSD bond length | 0.010 |
RMSD bond angle | 1.700 |
Data reduction software | XDS |
Data scaling software | XDS |
Phasing software | CNS (1.3) |
Refinement software | CNS (1.3) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 20.000 | 2.900 |
High resolution limit [Å] | 2.800 | 2.800 |
Rmerge | 0.120 | 0.420 |
Number of reflections | 10689 | |
<I/σ(I)> | 18.5 | 3.8 |
Completeness [%] | 98.8 | 99.3 |
Redundancy | 3.8 | 3.8 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 7.5 | 291 | 20 mg/mL MurA, 5 mM UDP-N-ACETYLGALACTOSAMINE, 2.5 mM PEP, 75 mM HEPES, 25 mM Magnesium Chloride, 15% PEG 550 MME, pH 7.5, VAPOR DIFFUSION, HANGING DROP, temperature 291K |