3PSB

Furo[2,3-c]pyridine-based Indanone Oximes as Potent and Selective B-Raf Inhibitors

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU FR-E SUPERBRIGHT
Temperature [K]	100
Detector technology	IMAGE PLATE
Collection date	2005-04-29
Detector	RIGAKU RAXIS IV++
Wavelength(s)	1.5418
Spacegroup name	P 41 21 2
Unit cell lengths	101.073, 101.073, 162.952
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	28.630 - 3.400
R-factor	0.22671
Rwork	0.224
R-free	0.26810
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3d4q
RMSD bond length	0.007
RMSD bond angle	1.136
Data reduction software	MOSFLM
Data scaling software	SCALA
Phasing software	MOLREP
Refinement software	REFMAC (5.5.0109)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	30.000	3.600
High resolution limit [Å]	3.400	3.400
Rmerge	0.170	0.395
Number of reflections	12160
<I/σ(I)>	6.12	2
Completeness [%]	99.7	99.7
Redundancy	14.1	14.5

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	8	293	10% PEG 8K 100mM Hepes pH8.0 3% aminocaproic acid 10% glycerol 2.6mg/ml protein 500uM inhibitor, VAPOR DIFFUSION, HANGING DROP, temperature 293K