8I6B

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

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	BRUKER AXS MICROSTAR
Temperature [K]	100
Detector technology	IMAGE PLATE
Collection date	2021-07-06
Detector	MAR scanner 345 mm plate
Wavelength(s)	1.5418
Spacegroup name	P 1 21 1
Unit cell lengths	39.160, 63.680, 45.190
Unit cell angles	90.00, 112.58, 90.00

Refinement procedure

Resolution	30.490 - 1.600
R-factor	0.15057
Rwork	0.149
R-free	0.18160
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4ws4
RMSD bond length	0.013
RMSD bond angle	1.781
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]	30.490	1.657
High resolution limit [Å]	1.600	1.600
Rmerge	0.037	0.144
Number of reflections	25418	2415
<I/σ(I)>	11.77
Completeness [%]	93.7
Redundancy	2
CC(1/2)	0.995	0.927

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	MICROBATCH	5.5	293	0.1 M Tris pH 5.5, 25% PEG (w/v) 3350