3FCF

Complex of UNG2 and a fragment-based designed inhibitor

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU RUH3R
Temperature [K]	93
Detector technology	IMAGE PLATE
Collection date	2007-10-02
Detector	RIGAKU RAXIS IV
Wavelength(s)	1.5418
Spacegroup name	P 21 21 21
Unit cell lengths	43.251, 69.260, 70.097
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	36.810 - 1.840
R-factor	0.2
Rwork	0.198
R-free	0.24800
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.007
RMSD bond angle	1.052
Data reduction software	DENZO
Data scaling software	SCALEPACK
Phasing software	MOLREP
Refinement software	REFMAC

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	1.900
High resolution limit [Å]	1.830	3.940	1.830
Rmerge	0.053	0.048	0.147
Number of reflections	15237
Completeness [%]	79.3	94.3	12.7
Redundancy	5.2	5.6	1.7

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 0.003 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