4JTF

Crystal structure of F114R mutant 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	2005-12-19
Detector	RIGAKU RAXIS IV++
Wavelength(s)	1.5418
Spacegroup name	P 21 21 21
Unit cell lengths	81.862, 85.200, 163.359
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	39.700 - 1.800
R-factor	0.1861
Rwork	0.185
R-free	0.21500
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2qkf
RMSD bond length	0.019
RMSD bond angle	1.816
Data reduction software	d*TREK (9.4SSI)
Data scaling software	d*TREK
Refinement software	REFMAC

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	39.700	39.700	1.860
High resolution limit [Å]	1.800	3.870	1.800
Rmerge	0.044	0.027	0.302
Total number of observations		47820	32182
Number of reflections	105281
<I/σ(I)>	12.6	35	3.2
Completeness [%]	98.7	95.8	93.4
Redundancy	4.19	4.33	3.27

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