3SXD

Crystal structure of BBBB+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	2007-12-14
Detector	RIGAKU RAXIS
Wavelength(s)	1.54
Spacegroup name	C 2 2 21
Unit cell lengths	52.560, 149.830, 78.970
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	20.000 - 1.550
R-factor	0.1929
Rwork	0.191
R-free	0.22710
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1lz7
RMSD bond length	0.028
RMSD bond angle	2.267
Data reduction software	d*TREK (9.1SSI)
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	19.740	1.610
High resolution limit [Å]	1.550	3.330	1.550
Rmerge	0.055	0.023	0.429
Total number of observations		21762	15978
Number of reflections	44205
<I/σ(I)>	13.5	46.9	3
Completeness [%]	96.9	95.8	94.7
Redundancy	4.37	4.69	3.75

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