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