8I65

Crystal structure of Mycobacterium tuberculosis Uracil-DNA glycosylase in complex with isoorotic acid (2,4-Dihydroxypyrimidine-5-carboxylic Acid), Form I

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ELETTRA BEAMLINE 11.2C
Synchrotron site	ELETTRA
Beamline	11.2C
Temperature [K]	100
Detector technology	PIXEL
Collection date	2021-08-02
Detector	DECTRIS PILATUS 6M
Wavelength(s)	1.0
Spacegroup name	P 1 21 1
Unit cell lengths	39.130, 63.220, 45.380
Unit cell angles	90.00, 112.93, 90.00

Refinement procedure

Resolution	34.890 - 1.720
R-factor	0.19253
Rwork	0.189
R-free	0.25024
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4ws4
RMSD bond length	0.007
RMSD bond angle	1.524
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]	41.790	1.820
High resolution limit [Å]	1.720	1.720
Rmerge	0.086	0.167
Number of reflections	20977	3046
<I/σ(I)>	4.9
Completeness [%]	97.4
Redundancy	2.3
CC(1/2)	0.982	0.967

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	MICROBATCH	8.5	293	0.1 M Tris pH 8.5, 25% PEG (w/v) 3350