4V1T

Heterocyclase in complex with substrate and Cofactor

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	DIAMOND BEAMLINE I24
Synchrotron site	Diamond
Beamline	I24
Temperature [K]	100
Detector technology	PIXEL
Collection date	2014-03-02
Detector	DECTRIS PILATUS3 6M
Spacegroup name	P 21 21 21
Unit cell lengths	81.760, 116.150, 183.540
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	47.350 - 2.140
R-factor	0.20025
Rwork	0.198
R-free	0.24442
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.007
RMSD bond angle	1.071
Phasing software	PHASER
Refinement software	REFMAC (5.8.0049)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	47.350	2.200
High resolution limit [Å]	2.140	2.140
Rmerge	0.040	0.570
Number of reflections	95581
<I/σ(I)>	19.5	2.2
Completeness [%]	98.8	98.3
Redundancy	3.7	3.7

Crystallization Conditions

crystal ID	method	pH	temperature	details
1