4IE0

Crystal structure of the human fat mass and obesity associated protein (FTO) in complex with pyridine-2,4-dicarboxylate (2,4-PDCA)

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	DIAMOND BEAMLINE I03
Synchrotron site	Diamond
Beamline	I03
Temperature [K]	100
Detector technology	PIXEL
Collection date	2012-10-23
Detector	PSI PILATUS 6M
Wavelength(s)	0.9763
Spacegroup name	H 3
Unit cell lengths	142.168, 142.168, 83.705
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	39.631 - 2.530
Rwork	0.176
R-free	0.21290
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3lfm
RMSD bond length	0.011
RMSD bond angle	1.184
Data reduction software	DENZO
Data scaling software	SCALEPACK
Phasing software	PHASER (2.5.2)
Refinement software	PHENIX

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	2.620
High resolution limit [Å]	2.530	5.450	2.530
Rmerge	0.123	0.070	0.632
Number of reflections	21499
<I/σ(I)>	14.9	11.4	2.3
Completeness [%]	99.6	98.7	100
Redundancy	4.6	4.5	4.1

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	5.6	293	11% PEG 3350, 100mM trisodium citrate pH 5.6, 4% tert-butanol, 1mM ZnSO4, 1mM PD2, VAPOR DIFFUSION, HANGING DROP, temperature 293K