5JHU

Potent, Reversible MetAP2 Inhibitors via FBDD

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ALS BEAMLINE 5.0.3
Synchrotron site	ALS
Beamline	5.0.3
Temperature [K]	100
Detector technology	CCD
Collection date	2012-04-19
Detector	ADSC QUANTUM 315r
Wavelength(s)	0.9765
Spacegroup name	C 2 2 21
Unit cell lengths	90.181, 100.964, 100.126
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	30.000 - 1.800
R-factor	0.1402
Rwork	0.138
R-free	0.18090
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.008
RMSD bond angle	1.234
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	1.730
High resolution limit [Å]	1.700	4.610	1.700
Rmerge	0.061	0.043	0.333
Total number of observations	314819
Number of reflections	47975
<I/σ(I)>	17
Completeness [%]	95.5	98.8	66.3
Redundancy	6.6	6.6	3.6

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	5.9	277	30% MPD, 0.05M MES pH 5.9