4JTK

Crystal structure of R117Q 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	2010-04-09
Detector	ADSC QUANTUM 315r
Wavelength(s)	0.95369
Spacegroup name	P 21 21 21
Unit cell lengths	81.470, 85.420, 162.710
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	41.310 - 1.860
R-factor	0.1778
Rwork	0.176
R-free	0.20630
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2qkf
RMSD bond length	0.019
RMSD bond angle	1.817
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]	41.311	41.311	1.960
High resolution limit [Å]	1.860	5.880	1.860
Rmerge		0.041	0.398
Total number of observations		21941	99239
Number of reflections	95950
<I/σ(I)>	12.8	14.2	1.9
Completeness [%]	99.9	98.2	100
Redundancy	7	6.8	7.2

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 reservoir solution, Vapor diffusion, hanging drop, temperature 297K, VAPOR DIFFUSION, HANGING DROP