5U14

E. coli dihydropteroate synthase complexed with an 8-mercaptoguanine derivative: 4-{2-[(2-amino-6-oxo-6,9-dihydro-1H-purin-8-yl)sulfanyl]ethyl}benzene-1-sulfonamide

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	2016-10-22
Detector	ADSC QUANTUM 210
Wavelength(s)	0.95370
Spacegroup name	C 1 2 1
Unit cell lengths	94.828, 85.101, 84.073
Unit cell angles	90.00, 111.15, 90.00

Refinement procedure

Resolution	36.618 - 1.953
R-factor	0.2098
Rwork	0.207
R-free	0.25670
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1aj2
RMSD bond length	0.011
RMSD bond angle	1.303
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]	46.328	1.990
High resolution limit [Å]	1.941	1.941
Rmerge	0.039	0.683
Number of reflections	45137
<I/σ(I)>	29.3	2.6
Completeness [%]	97.9	69.2
Redundancy	7.4	7.1
CC(1/2)	1.000	0.884

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7.7	281	0.156 M magnesium chloride 28.6% [w/v] MPEG 5000 0.1 M tris chloride, pH 7.7 Protein at 11.1 mg.mL-1 Cocrystallisation 1:1 (150:150 nL) reservoir:protein