5V79

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)-N-phenylacetamide

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)	0.9537
Spacegroup name	C 1 2 1
Unit cell lengths	95.364, 85.621, 83.865
Unit cell angles	90.00, 109.67, 90.00

Refinement procedure

Resolution	46.300 - 2.250
R-factor	0.19846
Rwork	0.197
R-free	0.23162
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1aj2
RMSD bond length	0.010
RMSD bond angle	1.411
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	PHASER (2.6.1)
Refinement software	REFMAC (5.8.0135)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	46.300	2.320
High resolution limit [Å]	2.250	2.250
Rmerge	0.190	1.112
Rpim	0.082	0.447
Number of reflections	29678
<I/σ(I)>	11.3	2.8
Completeness [%]	98.4	99.5
Redundancy	6.4	7.32
CC(1/2)	0.995	0.865

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	8.8	281	0.248 M magnesium nitrate 20.3 %(w/v) PEG 8000 0.1 M tris chloride, pH 8.8 Protein at 11.1 mg.mL-1 1:1 (150:150 nL) reservoir:protein Ligand soaked into crystal (~4 h, ~2 mM)