3PM6

Crystal structure of a putative fructose-1,6-biphosphate aldolase from Coccidioides immitis solved by combined SAD MR

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU MICROMAX-007 HF
Temperature [K]	100
Detector technology	CCD
Collection date	2010-10-14
Detector	RIGAKU SATURN 944
Wavelength(s)	1.5418
Spacegroup name	P 1 21 1
Unit cell lengths	57.910, 77.770, 68.320
Unit cell angles	90.00, 93.71, 90.00

Refinement procedure

Resolution	50.000 - 2.200
R-factor	0.1998
Rwork	0.198
R-free	0.23690
Structure solution method	SAD WITH MR
Starting model (for MR)	2isv
RMSD bond length	0.015
RMSD bond angle	1.428
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	PHASER (EP)
Refinement software	REFMAC

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000		2.260
High resolution limit [Å]	2.200	9.840	2.200
Rmerge	0.104	0.067	0.478
Number of reflections	30048	350	1866
<I/σ(I)>	12.96	29.5	3.7
Completeness [%]	97.5	95.6	82.8
Redundancy	7.3		6

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	5	289	23.4 mg/mL CoimA.00345.a.A1 PS00465 against ProPlex screen condition E11, 0.1 M sodium citrate pH 5.0, 20% PEG 8000, soaked into 1 M NaI, 0.1 M sodium citrate pH 5.0, 20% PEG 8000, 20% ethylene glycol, crystal tracking ID 206915e11, VAPOR DIFFUSION, SITTING DROP, temperature 289K