3STC

Crystal structure of loop 7 truncated 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 MX1
Synchrotron site	Australian Synchrotron
Beamline	MX1
Temperature [K]	100
Detector technology	CCD
Collection date	2010-09-01
Detector	ADSC QUANTUM 210r
Wavelength(s)	0.95368
Spacegroup name	P 21 21 21
Unit cell lengths	81.780, 85.760, 163.220
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	36.560 - 1.910
R-factor	0.2092
Rwork	0.207
R-free	0.24530
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2qkf
RMSD bond length	0.011
RMSD bond angle	1.158
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]	36.560	36.558	2.020
High resolution limit [Å]	1.910	6.050	1.910
Rmerge		0.032	0.313
Rmeas		0.036	0.354
Rpim		0.014	0.159
Total number of observations		18256	62451
Number of reflections	88598
<I/σ(I)>	14.5	31.6	4.2
Completeness [%]	99.5	97.7	99.1
Redundancy	5.9	6.1	4.9

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