5BTU

The structure of Diels-Alderase PyrI4 in the biosynthetic pathway of pyrroindomycins

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRF BEAMLINE BL17U
Synchrotron site	SSRF
Beamline	BL17U
Temperature [K]	100
Detector technology	CCD
Collection date	2014-10-20
Detector	MARMOSAIC 225 mm CCD
Wavelength(s)	0.9791
Spacegroup name	P 32
Unit cell lengths	47.379, 47.379, 131.209
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	39.161 - 2.503
R-factor	0.1835
Rwork	0.180
R-free	0.25060
Structure solution method	SAD
RMSD bond length	0.016
RMSD bond angle	1.753
Phasing software	PHENIX (1.8.2_1309)
Refinement software	PHENIX (1.8.2_1309)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.000	2.750
High resolution limit [Å]	2.500	2.500
Rmerge	0.091	0.969
Number of reflections	11339
<I/σ(I)>	43.45	7.62
Completeness [%]	99.7	100
Redundancy	10.1	10.6

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	6.5	289	PEG 1000, Tris-HCl