4JTJ

Crystal structure of R117K 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	2005-12-02
Detector	RIGAKU RAXIS IV++
Wavelength(s)	1.5418
Spacegroup name	P 21 21 21
Unit cell lengths	81.468, 85.370, 163.023
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	39.550 - 1.750
R-factor	0.1979
Rwork	0.197
R-free	0.22630
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2qkf
RMSD bond length	0.018
RMSD bond angle	1.797
Data reduction software	d*TREK (9.4SSI)
Data scaling software	d*TREK (9.4SSI)
Refinement software	REFMAC

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	39.930	39.930	1.810
High resolution limit [Å]	1.750	3.770	1.750
Rmerge	0.041	0.023	0.325
Total number of observations		52073	25280
Number of reflections	113642
<I/σ(I)>	14.1	43.6	2.7
Completeness [%]	98.8	97.3	93
Redundancy	4.07	4.41	2.39

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, cryoprotectant 20% glycerol and reservoir solution, Vapor diffusion, hanging drop, temperature 297K, VAPOR DIFFUSION, HANGING DROP