3BSS

PglD from Campylobacter jejuni, NCTC 11168, with native substrate

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	NSLS BEAMLINE X6A
Synchrotron site	NSLS
Beamline	X6A
Temperature [K]	110
Detector technology	CCD
Collection date	2007-10-08
Detector	ADSC QUANTUM 210
Wavelength(s)	0.97840
Spacegroup name	P 43 3 2
Unit cell lengths	162.338, 162.338, 162.338
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	29.640 - 2.300
R-factor	0.178
Rwork	0.178
R-free	0.19100
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3bsw
RMSD bond length	0.012
RMSD bond angle	1.383
Data reduction software	DENZO
Data scaling software	SCALEPACK
Phasing software	MOLREP
Refinement software	REFMAC (5.2.0019)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	30.000	2.380
High resolution limit [Å]	2.300	2.300
Rmerge	0.110	0.607
Number of reflections	33079
<I/σ(I)>	5.8	29.43
Completeness [%]	100.0	100
Redundancy	30.2	30.8

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	6.5	277	1.3 M ammonium sulfate, 100 mM cacodylate, pH 6.5 in the resevior; protein solution containing 20 mM HEPES, 150 mM NaCl, pH 7.1, protein concentration of 10 mg/mL, UDP-4-amino-sugar at 5 mM; drop made by mixing 1.5 uL of protein and resevoir solutions, VAPOR DIFFUSION, HANGING DROP, temperature 277K