3T4C

Crystal structure of 2-dehydro-3-deoxyphosphooctonate aldolase from Burkholderia ambifaria

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU FR-E+ SUPERBRIGHT
Temperature [K]	100
Detector technology	CCD
Collection date	2011-07-12
Detector	RIGAKU SATURN 944+
Wavelength(s)	1.5418
Spacegroup name	P 21 21 21
Unit cell lengths	49.130, 129.500, 169.390
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	44.330 - 1.950
R-factor	0.172
Rwork	0.170
R-free	0.20300
Structure solution method	MR
Starting model (for MR)	3sz8
RMSD bond length	0.013
RMSD bond angle	1.494
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	PHASER
Refinement software	REFMAC

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	45.940		2.000
High resolution limit [Å]	1.950	8.720	1.950
Rmerge	0.087	0.036	0.401
Number of reflections	79104	1027	5228
<I/σ(I)>	12.71	27.2	2.4
Completeness [%]	98.9	97.8	89.8
Redundancy	6.1		2.8

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7	290	EBS internal tracking number 224045c2 WIZARD 3/4 C2. 24%(w/v) PEG 1500, 20%(v/v) Glycerol, BuamA.00102.a.A1 PS01117 at 74 mg/mL, pH 7.0, VAPOR DIFFUSION, SITTING DROP, temperature 290K