3FCK
Complex of UNG2 and a fragment-based design inhibitor
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | ROTATING ANODE |
Source details | RIGAKU RUH3R |
Detector technology | IMAGE PLATE |
Collection date | 2007-10-26 |
Detector | RIGAKU RAXIS IV |
Wavelength(s) | 1.5418 |
Spacegroup name | P 21 21 21 |
Unit cell lengths | 43.180, 69.149, 70.037 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 27.200 - 1.640 |
R-factor | 0.197 |
Rwork | 0.195 |
R-free | 0.22900 |
Structure solution method | MOLECULAR REPLACEMENT |
RMSD bond length | 0.007 |
RMSD bond angle | 1.010 |
Data reduction software | DENZO |
Data scaling software | SCALEPACK |
Phasing software | MOLREP |
Refinement software | REFMAC |
Data quality characteristics
Overall | Inner shell | Outer shell | |
Low resolution limit [Å] | 50.000 | 50.000 | 1.690 |
High resolution limit [Å] | 1.630 | 3.510 | 1.630 |
Rmerge | 0.042 | 0.040 | 0.542 |
Number of reflections | 22828 | ||
Completeness [%] | 84.9 | 96.1 | 14.7 |
Redundancy | 4.3 | 4.9 | 1.4 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 8 | 295 | 1 MICROLITER OF THE SOLUTION: 0.001 M UNG2 0.05 M TRIS-OAC pH 7.0, 0.15 M NACL 0.001 M DTT 0.005 M INHIBITOR, WAS MIXED WITH EQUAL AMOUNT OF THE SOLUTION CONTAINING 0.16 M KSCN AND 22% PEG 3350, VAPOR DIFFUSION, HANGING DROP, temperature 295K |