5V7A

E. coli dihydropteroate synthase complexed with an 8-mercaptoguanine derivative: 2-((2-amino-9-methyl-6-oxo-6,9-dihydro-1H-purin-8-yl)thio)acetic acid

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	AUSTRALIAN SYNCHROTRON BEAMLINE MX1
Synchrotron site	Australian Synchrotron
Beamline	MX1
Temperature [K]	100
Detector technology	CCD
Collection date	2017-03-04
Detector	ADSC QUANTUM 210
Wavelength(s)	0.95370
Spacegroup name	C 1 2 1
Unit cell lengths	95.270, 84.830, 83.780
Unit cell angles	90.00, 109.23, 90.00

Refinement procedure

Resolution	61.720 - 2.350
R-factor	0.19817
Rwork	0.196
R-free	0.24330
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1aj2
RMSD bond length	0.010
RMSD bond angle	1.433
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	PHASER (2.6.1)
Refinement software	REFMAC (5.8.0135)

Data quality characteristics

	Overall
Low resolution limit [Å]	61.720
High resolution limit [Å]	2.350
Number of reflections	26259
<I/σ(I)>	13.5
Completeness [%]	100.0
Redundancy	7.4

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	6.2	281	0.266 M MgCl2 28.5 %(w/v) PEG 6000 0.1 M sodium cacodylate, pH 6.2 Protein at 11.1 mg.mL-1 Co-crystallisation 1:1 (150:150 nL) reservoir:protein