1SII
AGAO in covalent complex with the inhibitor NOBA ("4-(2-naphthyloxy)-2-butyn-1-amine")
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | SSRL BEAMLINE BL7-1 |
Synchrotron site | SSRL |
Beamline | BL7-1 |
Temperature [K] | 100 |
Detector technology | IMAGE PLATE |
Collection date | 2003-02-01 |
Detector | MAR scanner 345 mm plate |
Wavelength(s) | 1.08 |
Spacegroup name | C 1 2 1 |
Unit cell lengths | 158.060, 62.619, 91.990 |
Unit cell angles | 90.00, 112.11, 90.00 |
Refinement procedure
Resolution | 19.880 - 1.700 |
R-factor | 0.15858 |
Rwork | 0.157 |
R-free | 0.18275 |
Structure solution method | MOLECULAR REPLACEMENT |
RMSD bond length | 0.010 |
RMSD bond angle | 1.345 |
Data reduction software | DENZO |
Data scaling software | SCALEPACK |
Refinement software | REFMAC (5.1.24) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 19.880 | 1.740 |
High resolution limit [Å] | 1.700 | 1.700 |
Rmerge | 0.034 | 0.310 |
Number of reflections | 85823 | |
<I/σ(I)> | 13 | 2.3 |
Completeness [%] | 76.4 | |
Redundancy | 10 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 6.5 | 293 | 4 microlitres of (AGAO 10 mg/ml, 50mM HEPES pH 7.0, 5-fold molar excess of NOBA, incubated at RT for four hours) plus 4 microlitres of the reservoir solution (1.5M (NH4)2SO4, 260micromolar CuSO4, 100mM MES pH 6.5). Crystals cryoprotected by gradual, successive transfers over 2 hours, finally to a solution of 1.5M (NH4)2SO4, 100mM MES pH 6.5, 2.5mM EGTA, 30% glycerol., VAPOR DIFFUSION, HANGING DROP, temperature 293K |