4V1U

Heterocyclase in complex with substrate and Cofactor

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	DIAMOND BEAMLINE I02
Synchrotron site	Diamond
Beamline	I02
Temperature [K]	100
Detector technology	CCD
Collection date	2014-02-09
Detector	ADSC CCD
Spacegroup name	P 21 21 21
Unit cell lengths	65.800, 152.810, 182.840
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	76.400 - 2.860
R-factor	0.2035
Rwork	0.201
R-free	0.25122
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4bs9
RMSD bond length	0.005
RMSD bond angle	0.913
Phasing software	PHASER
Refinement software	REFMAC (5.8.0049)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	76.400	2.930
High resolution limit [Å]	2.860	2.860
Rmerge	0.120	0.900
Number of reflections	42149
<I/σ(I)>	11.1	2
Completeness [%]	97.5	98.5
Redundancy	4	4

Crystallization Conditions

crystal ID	method	pH	temperature	details
1