4WKC
Crystal structure of Escherichia coli 5'-methylthioadenosine/S-adenosyl homocysteine nucleosidase (MTAN) complexed with butylthio-DADMe-Immucillin-A
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | NSLS BEAMLINE X29A |
Synchrotron site | NSLS |
Beamline | X29A |
Temperature [K] | 100 |
Detector technology | CCD |
Collection date | 2014-08-21 |
Detector | ADSC QUANTUM 315r |
Wavelength(s) | 1.075 |
Spacegroup name | C 2 2 21 |
Unit cell lengths | 71.396, 91.386, 70.640 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 30.000 - 1.640 |
R-factor | 0.1606 |
Rwork | 0.159 |
R-free | 0.18570 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 1y6q |
RMSD bond length | 0.008 |
RMSD bond angle | 1.378 |
Data reduction software | DENZO |
Data scaling software | SCALEPACK |
Phasing software | MOLREP |
Refinement software | REFMAC (5.8.0073) |
Data quality characteristics
Overall | Inner shell | Outer shell | |
Low resolution limit [Å] | 50.000 | 50.000 | 1.670 |
High resolution limit [Å] | 1.640 | 4.450 | 1.640 |
Rmerge | 0.083 | 0.053 | 0.537 |
Total number of observations | 330430 | ||
Number of reflections | 28677 | ||
<I/σ(I)> | 11.2 | 4.19 | |
Completeness [%] | 99.9 | 99.4 | 98.3 |
Redundancy | 11.5 | 11 | 9.6 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 5.5 | 295 | Protein (10 mg/mL); Reservoir (0.2M ammonium acetate, 0.1M BIS-TRIS pH5.5 and 25% PEG 3350); Cryoprotection (20% (v/v) glycerol) |