3SGW

Crystal structure of ribose-5-phosphate isomerase B RpiB from Coccidioides immitis semi-covalently bound to malonic acid

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU FR-E+ SUPERBRIGHT
Temperature [K]	100
Detector technology	CCD
Collection date	2011-06-10
Detector	RIGAKU SATURN 944+
Wavelength(s)	1.5418
Spacegroup name	F 2 2 2
Unit cell lengths	77.460, 84.420, 96.170
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	49.080 - 1.700
R-factor	0.1438
Rwork	0.142
R-free	0.17490
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3sdw
RMSD bond length	0.012
RMSD bond angle	1.323
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]	50.000		1.740
High resolution limit [Å]	1.700	7.600	1.700
Rmerge	0.044	0.021	0.256
Number of reflections	16561	228	1028
<I/σ(I)>	34.74	99.02	6.62
Completeness [%]	94.5	98.7	80.2
Redundancy	9.6		5.3

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	5	289	protein at 66 mg/mL with 20 mM ribose-5-phosphate and 12 mM MnCl2. Reservoir: 25% PEG 1500 and 0.1 M MIB (malonic acid, imidazole, boric acid), with 25% ethylene glycol as cryo-protection reagent, pH 5.0, VAPOR DIFFUSION, SITTING DROP, temperature 289K