4HGO

2-keto-3-deoxy-D-glycero-D-galactonononate-9-phosphate phosphohydrolase from Bacteroides thetaiotaomicron in complex with transition state mimic

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	BRUKER AXS MICROSTAR-H
Temperature [K]	100
Detector technology	CCD
Collection date	2008-07-24
Detector	Bruker Platinum 135
Wavelength(s)	1.54
Spacegroup name	P 21 21 2
Unit cell lengths	81.296, 106.324, 74.147
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	28.482 - 2.100
R-factor	0.1942
Rwork	0.191
R-free	0.24620
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3e8m
RMSD bond length	0.008
RMSD bond angle	1.042
Data reduction software	PROTEUM PLUS (PLUS)
Data scaling software	PROTEUM PLUS (PLUS)
Phasing software	MOLREP
Refinement software	PHENIX ((phenix.refine: 1.8_1069))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	28.500	2.200
High resolution limit [Å]	2.100	2.100
Number of reflections	38011
<I/σ(I)>	6.29	2.5
Completeness [%]	95.5	99
Redundancy	5.4	2.73

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7.5	295	19% polyethylene glycol 3350 and 100 mM magnesium formate. Crystal soaked with 20 mM NaVN4 and 50 mM KDN for 1 week. Crystal dragged through Paratone prior to flash cooling, pH 7.5, VAPOR DIFFUSION, HANGING DROP, temperature 295K