3V4J

First-In-Class Small Molecule Inhibitors of the Single-strand DNA Cytosine Deaminase APOBEC3G

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU
Temperature [K]	100
Detector technology	IMAGE PLATE
Collection date	2010-09-01
Detector	RIGAKU RAXIS IV
Wavelength(s)	1.541
Spacegroup name	P 1 21 1
Unit cell lengths	53.080, 67.764, 64.472
Unit cell angles	90.00, 107.38, 90.00

Refinement procedure

Resolution	28.010 - 2.040
R-factor	0.23064
Rwork	0.228
R-free	0.27569
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3ir2
RMSD bond length	0.010
RMSD bond angle	1.399
Data reduction software	DENZO
Data scaling software	SCALEPACK
Phasing software	PHASER (2.1.4)
Refinement software	REFMAC (refmac_5.6.0081)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	61.530	50.000	2.110
High resolution limit [Å]	2.040	4.390	2.040
Rmerge	0.061	0.039	0.539
Number of reflections	26971
<I/σ(I)>	13.6
Completeness [%]	96.5	97.6	94.3
Redundancy	5	4.9	4.9

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7.5	277	0.1M HEPES, pH 7.5, 10% PEG 4000, 0.1M Magnesium Chloride, vapor diffusion, sitting drop, temperature 277K