2CFG

AGAO in complex with wc4d3 (Ru-wire inhibitor, 4-carbon linker, delta enantiomer, data set 3)

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU RU200
Temperature [K]	100
Detector technology	IMAGE PLATE
Collection date	2005-10-04
Detector	MARRESEARCH
Spacegroup name	C 1 2 1
Unit cell lengths	192.369, 62.948, 158.131
Unit cell angles	90.00, 117.46, 90.00

Refinement procedure

Resolution	30.010 - 1.550
R-factor	0.204
Rwork	0.203
R-free	0.22400
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.011
RMSD bond angle	1.449
Data reduction software	DENZO
Data scaling software	SCALEPACK
Phasing software	REFMAC
Refinement software	REFMAC (5.1.24)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	30.000	1.600
High resolution limit [Å]	1.550	1.540
Rmerge	0.040	0.410
Number of reflections	1194221
<I/σ(I)>	10.53	1.62
Completeness [%]	91.8	71.9
Redundancy	5.27	4.167

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7		THE CRYSTAL WAS GROWN BY HANGING DROP OVER 150 MM CITRATE PH 7.0, 1000 MM NH4SO4. PROTEIN CONCENTRATION WAS 11.9 MG/ML. THE INHIBITOR WAS ADDED BY SOAKING, WITH ALL STEPS IN THE DARK. 2.6 MG OF THE INHIBITOR (WC4D) DISSOLVED IN 20 MICROLITRE ETHANOL. 1MICROLITRE OF THIS WAS ADDED TO THE 200MICROLITRE RESERVOIR. GLYCEROL WAS THEN, ADDED IN 2-3% INCREMENTS, TO THE RESERVOIR, WITH THE NEW RESERVOIR SOLUTION SUBSTITUTING THE DROP SOLUTION. THE SOAK SAT FOR 24 HOURS AT 5% GLYCEROL. THE FINAL GLYCEROL CONCENTRATION WAS 30%.