2CFD

AGAO in complex with wc4l3 (Ru-wire inhibitor, 4-carbon linker, lambda 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	2005-08-17
Detector	MARRESEARCH
Spacegroup name	C 1 2 1
Unit cell lengths	192.287, 62.857, 158.171
Unit cell angles	90.00, 117.47, 90.00

Refinement procedure

Resolution	29.990 - 1.600
R-factor	0.195
Rwork	0.194
R-free	0.21300
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.011
RMSD bond angle	1.461
Data reduction software	DENZO
Data scaling software	SCALEPACK
Refinement software	REFMAC (5.1.24)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	30.000	1.660
High resolution limit [Å]	1.600	1.600
Rmerge	0.040	0.280
Number of reflections	206776
<I/σ(I)>	9.5	3.17
Completeness [%]	94.0	90.6
Redundancy	5.027	3.8

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, 1000 MM NH4SO4. THE INHIBITOR WAS ADDED BY SOAKING, WITH ALL STEPS IN THE DARK. 3.4 MG OF THE INHIBITOR (WC4L) DISSOLVED IN 20 MICROLITRE ETHANOL. 1 MICROLITRE OF THIS WAS ADDED TO THE 200 MICROLITRE RESERVOIR. GLYCEROL WAS THEN ADDED IN 2-3% INCREMENTS TO THE RESERVOIR, WITH THE NEW RESERVOIR SOLUTION SUBSTITUTING FOR THE DROP SOLUTION. THE SOAK SAT FOR 24 HOURS IN 5% GLYCEROL. THE FINAL GLYCEROL CONCENTRATION WAS 30%