3STF

Crystal structure of a mutant (S211A) of 3-deoxy-D-manno-octulosonate 8-phosphate synthase (KDO8PS) from Neisseria meningitidis

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU MICROMAX-007
Temperature [K]	120
Detector technology	IMAGE PLATE
Collection date	2009-12-16
Detector	RIGAKU RAXIS IV++
Wavelength(s)	1.5418
Spacegroup name	P 21 21 21
Unit cell lengths	82.191, 85.828, 163.298
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	36.870 - 1.900
R-factor	0.2203
Rwork	0.218
R-free	0.25840
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2qkf
RMSD bond length	0.012
RMSD bond angle	1.215
Data reduction software	d*TREK
Data scaling software	d*TREK
Refinement software	REFMAC

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	36.870	36.870	1.960
High resolution limit [Å]	1.900	4.080	1.900
Rmerge		0.037	0.376
Number of reflections	86379
<I/σ(I)>		26.7	2.7
Completeness [%]	93.7	85.5	94.3
Redundancy	3.41	3.46	3.25

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	4.6	297	20 mg/mL protein (in 10 mM BTP pH 7.5) mixed 1:1 with reservoir liquor containing 100 mM NaOAc (pH 4.6) and 0.6-3.0 M NaCl. Immediately prior to data collection, crystals were harvested and soaked briefly in cryoprotectant solution, comprising 20% glycerol and the reservoir solution, Vapor diffusion, hanging drop, temperature 297K