5JI6

Potent, Reversible MetAP2 Inhibitors via FBDD

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRL BEAMLINE BL9-2
Synchrotron site	SSRL
Beamline	BL9-2
Temperature [K]	100
Detector technology	CCD
Collection date	2012-04-19
Detector	MARMOSAIC 325 mm CCD
Wavelength(s)	0.9765
Spacegroup name	C 2 2 21
Unit cell lengths	88.962, 100.100, 99.469
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	30.000 - 2.150
R-factor	0.1844
Rwork	0.182
R-free	0.22970
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.008
RMSD bond angle	1.178
Data reduction software	XFIT
Data scaling software	HKL-2000
Refinement software	REFMAC (5.7.0025)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	2.190
High resolution limit [Å]	2.150	5.830	2.150
Rmerge	0.076	0.028	0.916
Total number of observations	135595
Number of reflections	24715
<I/σ(I)>	8.1
Completeness [%]	99.8	98.6	98.9
Redundancy	5.5	5.2	4.9

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	5.9	293	24.% PEG MME 2000, 0.05M MES pH 5.9, 0.0175M Ammonium Sulfate