5JFR

Potent, Reversible MetAP2 Inhibitors via Fragment Based Drug Discovery

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	89.644, 100.816, 99.445
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	30.000 - 1.600
R-factor	0.1376
Rwork	0.136
R-free	0.17140
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.007
RMSD bond angle	1.211
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	1.630
High resolution limit [Å]	1.600	4.340	1.600
Rmerge	0.060	0.024	0.820
Total number of observations	430107
Number of reflections	59409
<I/σ(I)>	11.2
Completeness [%]	99.9	99.2	99.8
Redundancy	7.2	7.1	6.5

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7	277	40% MPD, 0.1M Hepes pH 7.0