4JTL

Crystal structure of F139G 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	2010-02-05
Detector	RIGAKU RAXIS IV++
Wavelength(s)	1.5418
Spacegroup name	P 21 21 21
Unit cell lengths	81.997, 85.924, 163.370
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	37.090 - 2.100
R-factor	0.2186
Rwork	0.217
R-free	0.24990
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2qkf
RMSD bond length	0.016
RMSD bond angle	1.709
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]	38.060	38.060	2.180
High resolution limit [Å]	2.100	4.520	2.100
Rmerge	0.080	0.043	0.395
Total number of observations		22355	21437
Number of reflections	62633
<I/σ(I)>	7.2	18.9	2.3
Completeness [%]	92.0	94.6	99.9
Redundancy	3.12	3.16	3.08

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