8I6D

Crystal structure of Mycobacterium tuberculosis Uracil-DNA glycosylase in complex with 5-Hydroxy-2,4(1H,3H)-pyrimidinedione, Form VI

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	BRUKER AXS MICROSTAR
Temperature [K]	100
Detector technology	IMAGE PLATE
Collection date	2020-08-20
Detector	MAR scanner 345 mm plate
Wavelength(s)	1.5418
Spacegroup name	P 1 21 1
Unit cell lengths	45.980, 77.990, 59.370
Unit cell angles	90.00, 102.02, 90.00

Refinement procedure

Resolution	25.610 - 2.400
R-factor	0.2032
Rwork	0.200
R-free	0.26973
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4ws4
RMSD bond length	0.006
RMSD bond angle	1.476
Data reduction software	iMOSFLM
Data scaling software	SCALA
Phasing software	PHASER
Refinement software	REFMAC (5.8.0238)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	25.610	2.486
High resolution limit [Å]	2.400	2.400
Rmerge	0.125	0.391
Number of reflections	15539	1513
<I/σ(I)>	5.55
Completeness [%]	96.3
Redundancy	2
CC(1/2)	0.973	0.667

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	MICROBATCH		293	0.1 M Tris pH 6.5, 1.4 M Sodium citrate, 15% PEG (w/v) 3350, 2% Benzamidine hydrochloride