4JTI

Crystal structure of F114R/R117Q/F139G mutant of 3-deoxy-D-manno-octulosonate 8-phosphate synthase (KDO8PS) from Neisseria meningitidis

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	AUSTRALIAN SYNCHROTRON BEAMLINE MX2
Synchrotron site	Australian Synchrotron
Beamline	MX2
Temperature [K]	100
Detector technology	CCD
Collection date	2010-11-13
Detector	ADSC QUANTUM 315r
Wavelength(s)	0.95369
Spacegroup name	P 21 21 21
Unit cell lengths	81.670, 85.200, 162.850
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	40.820 - 1.750
R-factor	0.1604
Rwork	0.159
R-free	0.18840
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2qkf
RMSD bond length	0.021
RMSD bond angle	1.959
Data reduction software	MOSFLM
Data scaling software	SCALA (3.3.15)
Refinement software	REFMAC

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	40.835	40.835	1.840
High resolution limit [Å]	1.750	5.530	1.750
Rmerge		0.061	0.419
Total number of observations		26894	121025
Number of reflections	115042
<I/σ(I)>	13.6	8.3	1.8
Completeness [%]	100.0	98.5	100
Redundancy	7.2	6.9	7.3

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 1.6 M NaCl, cryoprotectant 20% glycerol and the reservoir solution, VAPOR DIFFUSION, HANGING DROP, temperature 297K