2BZS
Binding of anti-cancer prodrug CB1954 to the activating enzyme NQO2 revealed by the crystal structure of their complex.
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | ROTATING ANODE |
Source details | RIGAKU MICROMAX-007 |
Temperature [K] | 93 |
Detector technology | IMAGE PLATE |
Collection date | 2005-04-15 |
Detector | RIGAKU RAXIS IV |
Spacegroup name | P 21 21 21 |
Unit cell lengths | 80.830, 106.110, 61.650 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 30.000 - 2.000 |
R-factor | 0.196 |
Rwork | 0.193 |
R-free | 0.24700 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 1qr2 |
RMSD bond length | 0.017 |
RMSD bond angle | 1.865 |
Data reduction software | MOSFLM |
Data scaling software | SCALA |
Refinement software | REFMAC (5.2.0005) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 30.000 | 2.110 |
High resolution limit [Å] | 2.000 | 2.000 |
Rmerge | 0.080 | 0.400 |
Number of reflections | 36382 | |
<I/σ(I)> | 13.9 | 3 |
Completeness [%] | 99.4 | 96.3 |
Redundancy | 6.4 | 4.5 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | 7 | 1.66M AMM. SULF IN 100MM NA-HEPES PH 7 AND 12MICROM FAD, 1MM DTT |