2CFK

AGAO in complex with wc5 (Ru-wire inhibitor, 5-carbon linker)

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU RU200
Temperature [K]	100
Detector technology	IMAGE PLATE
Collection date	2004-01-21
Detector	MARRESEARCH
Spacegroup name	C 1 2 1
Unit cell lengths	157.885, 62.944, 92.013
Unit cell angles	90.00, 112.20, 90.00

Refinement procedure

Resolution	15.020 - 1.800
R-factor	0.146
Rwork	0.145
R-free	0.16500
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1w6g
RMSD bond length	0.010
RMSD bond angle	1.505
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	1.850
High resolution limit [Å]	1.790	1.790
Rmerge	0.030	0.150
Number of reflections	322625
<I/σ(I)>	24.4	4.33
Completeness [%]	99.0	76.8
Redundancy	4.2	2.58

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	6		THE CRYSTAL WAS GROWN BY HANGING DROP OVER 150 MM CITRATE PH 6.0, 800 MM NH4SO4. THE INHIBITOR WAS ADDED BY SOAKING, WITH ALL STEPS IN THE DARK, OVER THREE DAYS. 25 MG OF THE INHIBITOR (WC5) DISSOLVED IN 250 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%.