3SX5

Crystal structure of AABB+UDP+Gal with MPD as the cryoprotectant

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU MICROMAX-002
Temperature [K]	100
Detector technology	IMAGE PLATE
Collection date	2007-11-09
Detector	RIGAKU RAXIS
Wavelength(s)	1.54
Spacegroup name	C 2 2 21
Unit cell lengths	52.500, 149.780, 79.330
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	20.000 - 1.430
R-factor	0.2019
Rwork	0.201
R-free	0.21750
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1lz7
RMSD bond length	0.030
RMSD bond angle	2.393
Data reduction software	d*TREK (9.4SSI)
Data scaling software	d*TREK
Phasing software	MOLREP
Refinement software	REFMAC (5.5.0109)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	74.953	19.810	1.480
High resolution limit [Å]	1.430	3.080	1.430
Rmerge	0.031	0.017	0.301
Total number of observations		28097	17323
Number of reflections	55579
<I/σ(I)>	20.7	67	3.4
Completeness [%]	95.6	97.5	89.2
Redundancy	4.24	4.69	3.37

Crystallization Conditions

crystal ID	method	pH	temperature	details
1		7	298	1% PEG4000, 5% MPD, 100 mM ammonium sulfate, 70 mM sodium chloride, 50 mM ADA, pH 7.6, 30 mM sodium acetate, pH 4.6, 5 mM manganese chloride, with 20% MPD as cryoprotectant, HANGING DROP, temperature 298K