3S6D

Crystal structure of a putative triosephosphate isomerase from Coccidioides immitis

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ALS BEAMLINE 5.0.3
Synchrotron site	ALS
Beamline	5.0.3
Temperature [K]	100
Detector technology	CCD
Collection date	2011-05-15
Detector	ADSC QUANTUM 315r
Wavelength(s)	0.9765
Spacegroup name	P 21 21 2
Unit cell lengths	130.070, 42.460, 50.210
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	50.000 - 2.200
R-factor	0.1921
Rwork	0.190
R-free	0.22720
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3m9y
RMSD bond length	0.015
RMSD bond angle	1.380
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	PHASER (2.1.4)
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	0.100	0.042	0.338
Number of reflections	14215	174	909
<I/σ(I)>	15.22	32.35	5.52
Completeness [%]	96.2	85.3	85.8
Redundancy	7.5

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	6.5	289	CoimA.00717.a.A1 PS00678 at 27 mg/mL against PACT screen F5, 0.2 M NaNO3, 0.1 M BisTris propane pH 6.5, 20% PEG 3350 with 20% ethylene glycol as cryo-protectant, crystal tracking ID 221044e12, VAPOR DIFFUSION, SITTING DROP, temperature 289K