5U11

E. coli dihydropteroate synthase complexed with an 8-mercaptoguanine derivative: 2-[(2-amino-6-oxo-6,9-dihydro-1H-purin-8-yl)sulfanyl]-N-methylacetamide

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	2016-04-15
Detector	ADSC QUANTUM 210
Wavelength(s)	0.95370
Spacegroup name	C 1 2 1
Unit cell lengths	94.782, 84.599, 83.963
Unit cell angles	90.00, 110.52, 90.00

Refinement procedure

Resolution	37.252 - 1.994
R-factor	0.2
Rwork	0.198
R-free	0.23030
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1aj2
RMSD bond length	0.011
RMSD bond angle	1.335
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]	46.200	2.040
High resolution limit [Å]	1.990	1.990
Rmerge	0.067	0.726
Number of reflections	42177
<I/σ(I)>	14.8	2
Completeness [%]	98.6	81.7
Redundancy	7.4	7.1
CC(1/2)	0.999	0.848

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	6.3	281	0.083 M magnesium sulfate 24.5% [w/v] PEG6000 0.1 M sodium cacodylate, pH 6.32 Protein at 11.1 mg.mL-1 Cocrystallisation 1:1 (150:150 nL) reservoir:protein