26XC

Identification of AMPD2 Allosteric Inhibitors with Novel Mechanism of Action by Fragment Merging Approach

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 17-ID
Synchrotron site	APS
Beamline	17-ID
Temperature [K]	100
Detector technology	CCD
Collection date	2009-08-07
Detector	ADSC QUANTUM 315
Wavelength(s)	1
Spacegroup name	C 2 2 21
Unit cell lengths	124.440, 162.460, 291.620
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	78.250 - 2.500
R-factor	0.2152
Rwork	0.215
R-free	0.22230
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	8hu6
RMSD bond length	0.013
RMSD bond angle	1.818
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	PHENIX (1.21.2_5419)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	98.790	2.570
High resolution limit [Å]	2.500	2.500
Rmerge	0.080	0.400
Number of reflections	96249	5528
<I/σ(I)>	12.9	3.04
Completeness [%]	94.3	74.18
Redundancy	4.1

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	5.9	295	85 mM MES pH 5.9, 20% PEG 8000, 170 mM ammonium sulfate, 15% glycerol, 10 mM ATP, soaked with AMPD2 inhibitor.