3PFD

Crystal structure of an Acyl-CoA dehydrogenase from Mycobacterium thermoresistibile bound to reduced flavin adenine dinucleotide solved by combined iodide ion SAD MR

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU MICROMAX-007 HF
Temperature [K]	100
Detector technology	CCD
Collection date	2010-10-08
Detector	RIGAKU SATURN 944
Wavelength(s)	1.5418
Spacegroup name	P 1 21 1
Unit cell lengths	74.430, 114.550, 92.770
Unit cell angles	90.00, 92.13, 90.00

Refinement procedure

Resolution	50.000 - 2.100
R-factor	0.171
Rwork	0.169
R-free	0.20680
Structure solution method	SAD WITH MR
Starting model (for MR)	1jqi
RMSD bond length	0.015
RMSD bond angle	1.393
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	PHASER
Refinement software	REFMAC

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000		2.150
High resolution limit [Å]	2.100	9.390	2.100
Rmerge	0.132	0.065	0.531
Number of reflections	89991	1019	6114
<I/σ(I)>	11.74	30	3.5
Completeness [%]	99.3	96.5	91.2
Redundancy	7.2		6.2

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	4.2	289	MythA00185bA1 PS00649 116 mg/mL grown against JCSG+ C1 0.2 M NaCl, 0.1 M phosphate citrate pH 4.2, 20% PEG 8000 and soaked for 20 minutes against 15% PEG 8000, 25% PEG 400, 1 M NaI, 0.1 M phosphate citrate pH 4.2, crystal tracking ID 216661c1-1MNaI, VAPOR DIFFUSION, SITTING DROP, temperature 289K