3FCI

Complex of UNG2 and a fragment-based designed inhibitor

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	NSLS BEAMLINE X6A
Synchrotron site	NSLS
Beamline	X6A
Temperature [K]	100
Detector technology	CCD
Collection date	2008-09-21
Detector	ADSC QUANTUM 4
Wavelength(s)	1.1
Spacegroup name	P 21 21 21
Unit cell lengths	43.014, 68.476, 69.674
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	27.080 - 1.270
R-factor	0.176
Rwork	0.174
R-free	0.20700
RMSD bond length	0.010
RMSD bond angle	1.441
Data reduction software	DENZO
Data scaling software	SCALEPACK
Phasing software	MOLREP
Refinement software	REFMAC (5.2.0019)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	1.310
High resolution limit [Å]	1.260	2.710	1.260
Rmerge	0.056	0.051	0.275
Number of reflections	45064
Completeness [%]	81.0	98.4	16.5
Redundancy	5.4	6.2	1.3

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	8	295	1 microliter of the solution: 0.001 M UNG2 0.05 M TRIS-OAC pH 7.0 0.15 M NACL 0.001 M DTT 0.005 M inhibitor, was mixed with equal amount of the solution containing 0.16 M KSCN AND 22% PEG 3350 , VAPOR DIFFUSION, HANGING DROP, temperature 295K