3QPY

Crystal structure of a mutant (K57A) 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	2010-03-22
Detector	RIGAKU RAXIS IV++
Wavelength(s)	1.5418
Spacegroup name	P 21 21 21
Unit cell lengths	82.428, 86.183, 163.312
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	33.840 - 1.950
R-factor	0.2071
Rwork	0.205
R-free	0.25210
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2qkf
RMSD bond length	0.010
RMSD bond angle	1.090
Data reduction software	d*TREK
Data scaling software	d*TREK (9.4SSI)
Refinement software	REFMAC

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	34.590	34.590	2.020
High resolution limit [Å]	1.950	4.200	1.950
Rmerge	0.079	0.049	0.394
Total number of observations		47067	45182
Number of reflections	83787
<I/σ(I)>	8.6	21.5	3
Completeness [%]	98.0	98	100
Redundancy	5.15	4.87	5.16

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