3QD5

Crystal structure of a putative ribose-5-phosphate isomerase from Coccidioides immitis solved by combined iodide ion SAD and MR

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU FR-E+ SUPERBRIGHT
Temperature [K]	100
Detector technology	CCD
Collection date	2011-01-11
Detector	RIGAKU SATURN 944+
Wavelength(s)	1.5418
Spacegroup name	C 1 2 1
Unit cell lengths	103.150, 49.890, 61.970
Unit cell angles	90.00, 108.62, 90.00

Refinement procedure

Resolution	50.000 - 1.900
R-factor	0.16637
Rwork	0.164
R-free	0.20508
Structure solution method	SAD, MOLECULAR REPLACEMENT
RMSD bond length	0.015
RMSD bond angle	1.364
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	50.000	1.950
High resolution limit [Å]	1.900	8.500	1.900
Rmerge	0.055	0.044	0.152
Number of reflections	23513
<I/σ(I)>	20.49	38.3	6
Completeness [%]	98.9	98	87.5
Redundancy	5.8		2.9

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	5	289	CoimA.00584.a.A1 PS00647 82 mg/mL against JCSG+ screen condition B9, 20% PEG 6000, 0.1 M Na Citrate pH 5.0, and soaked into 20% PEG 6000, 0.1 M Na Citrate pH 5.0, 0.7 M NaI, 22% ethylene glycol for one minute, crystal tracking ID 216516b9, VAPOR DIFFUSION, SITTING DROP, temperature 289K