5BU3

Crystal Structure of Diels-Alderase PyrI4 in complex with its product

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	2015-03-28
Detector	MARMOSAIC 225 mm CCD
Wavelength(s)	0.9785
Spacegroup name	P 21 21 21
Unit cell lengths	77.121, 91.030, 112.876
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	39.198 - 1.897
R-factor	0.1635
Rwork	0.161
R-free	0.20400
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5btu
RMSD bond length	0.013
RMSD bond angle	1.916
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	1.930
High resolution limit [Å]	1.897	1.897
Rmerge	0.105
Number of reflections	63379
<I/σ(I)>	17.03	4.54
Completeness [%]	99.9	97.1
Redundancy	11.3	11.6

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	6.4	289	0.04M Citric acid, 0.06M Bis-Tris propane pH 6.4, 20% PEG 3350