6N04

The X-ray crystal structure of AbsH3, an FAD dependent reductase from the Abyssomicin biosynthesis pathway in Streptomyces

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 31-ID
Synchrotron site	APS
Beamline	31-ID
Temperature [K]	100
Detector technology	CCD
Collection date	2016-02-18
Detector	RAYONIX MX225HE
Wavelength(s)	0.9793
Spacegroup name	P 21 21 21
Unit cell lengths	53.316, 109.491, 143.637
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	38.195 - 1.998
R-factor	0.1852
Rwork	0.183
R-free	0.23650
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3v3n
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	PHASER (2.6.0)
Refinement software	PHENIX ((1.14_3260))

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	38.195	38.195	2.120
High resolution limit [Å]	1.998	5.950	1.998
Rmerge	0.124	0.036	0.933
Rmeas	0.133	0.039	1.008
Number of reflections	53265	2330	9082
<I/σ(I)>	12.07	32.93	2.19
Completeness [%]	92.0	97.6	98.4
Redundancy	7.13	6.65	6.976
CC(1/2)	0.997	0.999	0.751

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7.4	298	1:1 10mg/mL AbsH3, 200mM sodium chrloide, 20mM HEPES pH 7.5 and 22% PEG3350, 20mM Magnesium chloride, 100mM HEPES pH 7.4