3KSQ

Discovery of C-Imidazole Azaheptapyridine FPT Inhibitors

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU FR-E+ SUPERBRIGHT
Temperature [K]	95
Detector technology	IMAGE PLATE
Collection date	2009-06-21
Detector	RIGAKU RAXIS HTC
Wavelength(s)	1.5418
Spacegroup name	P 61
Unit cell lengths	171.122, 171.122, 69.269
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	29.640 - 2.100
Rwork	0.193
R-free	0.21880
Structure solution method	FOURIER SYNTHESIS
Starting model (for MR)	1o5m
RMSD bond length	0.010
RMSD bond angle	1.000
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	BUSTER (2.9.2)
Refinement software	BUSTER (2.9.2)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	29.640	2.140
High resolution limit [Å]	2.100	2.100
Rmerge	0.080	0.564
Number of reflections	67917
<I/σ(I)>	12.9	2.5
Completeness [%]	99.8	99.6
Redundancy	4.5	4.2

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	5.7	298	PEG 4000, SODIUM ACETATE, KCL, pH 5.7, VAPOR DIFFUSION, HANGING DROP, temperature 298.0K