5U12

E. coli dihydropteroate synthase complexed with an 8-mercaptoguanine derivative: 2-azanyl-8-[(2-fluorophenyl)methylsulfanyl]-1,9-dihydropurin-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	2016-04-07
Detector	ADSC QUANTUM 315
Wavelength(s)	0.95370
Spacegroup name	C 1 2 1
Unit cell lengths	95.887, 84.546, 84.145
Unit cell angles	90.00, 109.87, 90.00

Refinement procedure

Resolution	45.089 - 1.839
R-factor	0.181
Rwork	0.180
R-free	0.20460
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1aj2
RMSD bond length	0.010
RMSD bond angle	1.284
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]	46.570	1.880
High resolution limit [Å]	1.839	1.840
Rmerge	0.060	0.649
Number of reflections	54783
<I/σ(I)>	18.6	2.8
Completeness [%]	99.7	97
Redundancy	7.4	7.2
CC(1/2)	0.999	0.872

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	8.8	281	0.147M magnesium acetate 27.1% [w/v] MPEG 5000 0.1M tris chloride, pH 8.8 Protein at 11.1 mg.mL-1 Cocrystallisation 1:1 (150:150 nL) reservoir:protein