2CG1

AGAO in complex with wc11b (Ru-wire inhibitor, 11-carbon linker, data set b)

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU RU200
Temperature [K]	100
Detector technology	IMAGE PLATE
Collection date	2003-03-23
Detector	MARRESEARCH
Spacegroup name	C 1 2 1
Unit cell lengths	157.919, 63.042, 92.067
Unit cell angles	90.00, 112.19, 90.00

Refinement procedure

Resolution	14.990 - 1.670
R-factor	0.161
Rwork	0.160
R-free	0.17900
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.009
RMSD bond angle	1.387
Data reduction software	DENZO
Data scaling software	SCALEPACK
Refinement software	REFMAC (5.1.24)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	15.000	1.720
High resolution limit [Å]	1.660	1.660
Rmerge	0.030	0.160
Number of reflections	340146
<I/σ(I)>	23.88	5.08
Completeness [%]	96.0	81.5
Redundancy	3.59	3.2

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7.5		THE CRYSTAL WAS GROWN BY HANGING DROP OVER 150 MM CITRATE PH 7.5, 1100 MM NH4SO4, 0.26 MM CUSO4. THE INHIBITOR WAS ADDED BY SOAKING OVER TWO DAYS. 1 MICROLITRE OF 17.2 MM WIRE-INHIBITOR WAS ADDED TO 0.2 ML RESERVOIR. GLYCEROL WAS THEN, ADDED IN 2-3% INCREMENTS, TO THE RESERVOIR, WITH THE NEW RESERVOIR SOLUTION SUBSTITUTING THE DROP SOLUTION. THE FINAL GLYCEROL CONCENTRATION WAS 30%.