5U13

E. coli dihydropteroate synthase complexed with an 8-mercaptoguanine derivative: 2-amino-8-{[2-(4-methoxyphenyl)-2-oxoethyl]sulfanyl}-1,7-dihydro-6H-purin-6-one

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	AUSTRALIAN SYNCHROTRON BEAMLINE MX2
Synchrotron site	Australian Synchrotron
Beamline	MX2
Temperature [K]	100
Detector technology	CCD
Collection date	2016-04-28
Detector	ADSC QUANTUM 315
Wavelength(s)	0.95370
Spacegroup name	C 1 2 1
Unit cell lengths	95.881, 84.803, 84.223
Unit cell angles	90.00, 110.47, 90.00

Refinement procedure

Resolution	43.758 - 1.951
R-factor	0.1885
Rwork	0.187
R-free	0.21660
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1aj2
RMSD bond length	0.012
RMSD bond angle	1.401
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	PHENIX ((1.10.1_2155: ???))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	46.676	2.000
High resolution limit [Å]	1.951	1.951
Rmerge	0.068	0.639
Number of reflections	45749
<I/σ(I)>	18.3	2.8
Completeness [%]	99.5	98.3
Redundancy	7.4	7.4
CC(1/2)	0.999	0.896

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	6.3	281	0.066M magnesium acetate 17%w/v PEG8000 0.1M sodium cacodylate 6.3 Protein at 11.1 mg.mL-1 Cocrystallisation 1:1 (150:150 nL) reservoir:protein