3BI2

Crystal structures of fms1 in complex with its inhibitors

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	CHESS BEAMLINE A1
Synchrotron site	CHESS
Beamline	A1
Temperature [K]	100
Detector technology	CCD
Collection date	2007-10-21
Detector	ADSC QUANTUM 210
Wavelength(s)	0.91760
Spacegroup name	C 2 2 21
Unit cell lengths	102.205, 215.323, 116.586
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	50.000 - 2.300
Rwork	0.222
R-free	0.27300
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	native fms1 crystal structure
RMSD bond length	0.007
RMSD bond angle	1.400
Data reduction software	DENZO
Data scaling software	SCALEPACK
Phasing software	CNS
Refinement software	CNS

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.000	2.340
High resolution limit [Å]	2.300	2.300
Number of reflections	53831
Completeness [%]	93.7	86.5
Redundancy	5.7	5.2

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7	295	10% PEG3350, 200mM CaCl2, 100mM Tris-HCl, pH 7.0, VAPOR DIFFUSION, HANGING DROP, temperature 295K