5C4E

Crystal structure of GTB + UDP-Glc + H-antigen acceptor

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU
Temperature [K]	113
Detector technology	IMAGE PLATE
Collection date	2007-10-25
Detector	RIGAKU RAXIS IV++
Wavelength(s)	1.5418
Spacegroup name	C 2 2 21
Unit cell lengths	52.640, 149.670, 79.460
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	74.830 - 1.550
R-factor	0.1744
Rwork	0.173
R-free	0.19790
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1lz0
RMSD bond length	0.011
RMSD bond angle	1.612
Data reduction software	CrystalClear (1.3.6 SP2 r1)
Data scaling software	d*TREK (9.4SSI)
Phasing software	PHASER
Refinement software	REFMAC (5.8.0103)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	74.830	19.810	1.610
High resolution limit [Å]	1.550	3.330	1.550
Rmerge	0.046	0.029	0.273
Total number of observations	191477	19668	15752
Number of reflections	45267
<I/σ(I)>	15.6	39	3.7
Completeness [%]	98.5	92.5	99.7
Redundancy	4.2	4.28	3.49

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		277	Grown in 1% polyethylene glycol (PEG) 4000, 4.5-5% 2-methyl-2,4-pentanediol (MPD), 100 mM ammonium sulfate, 70 mM sodium chloride, 50 mM N-[-acetamido]-2-iminodiacetic acid (ADA), 30 mM sodium acetate, 5 mM manganese chloride. Grown 5-10 days.