5M2I
Structure of human Tumor Necrosis Factor (TNF) in complex with the Llama VHH1
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | ESRF BEAMLINE ID14-1 |
Synchrotron site | ESRF |
Beamline | ID14-1 |
Temperature [K] | 100 |
Detector technology | CCD |
Collection date | 2005-10-18 |
Detector | ADSC QUANTUM 4 |
Wavelength(s) | 0.93100 |
Spacegroup name | P 21 21 21 |
Unit cell lengths | 110.330, 117.410, 141.890 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 48.680 - 2.150 |
R-factor | 0.2083 |
Rwork | 0.207 |
R-free | 0.23760 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 1tnf |
RMSD bond length | 0.008 |
RMSD bond angle | 1.170 |
Data reduction software | XDS |
Data scaling software | SCALA |
Phasing software | MOLREP |
Refinement software | BUSTER (2.10.1) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 50.000 | 2.210 |
High resolution limit [Å] | 2.150 | 2.150 |
Rmerge | 0.127 | 1.110 |
Number of reflections | 100770 | |
<I/σ(I)> | 8.8 | 1.5 |
Completeness [%] | 99.5 | 95.6 |
Redundancy | 4.15 | 4 |
CC(1/2) | 0.997 | 0.720 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 7.5 | 293 | mixed 100 nL of protein 8 mg per ml in HEPES 10 mM pH 7.0 with 100 nL of precipitant solution containing 20% PEG3000 and 0.2M NaCl and 0.1M HEPES at pH 7.5. |