5UQD

DPY-21 in complex with Fe(II) and alpha-Ketoglutarate

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ALS BEAMLINE 8.3.1
Synchrotron site	ALS
Beamline	8.3.1
Temperature [K]	100
Detector technology	CCD
Collection date	2016-02-19
Detector	ADSC QUANTUM 315r
Wavelength(s)	1.1159
Spacegroup name	C 2 2 21
Unit cell lengths	87.625, 97.883, 98.838
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	43.859 - 1.798
R-factor	0.1649
Rwork	0.163
R-free	0.19280
Structure solution method	SAD
RMSD bond length	0.015
RMSD bond angle	1.205
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	PHENIX
Refinement software	PHENIX ((1.10.1_2155))

Data quality characteristics

	Overall
Low resolution limit [Å]	43.860
High resolution limit [Å]	1.798
Rpim	0.036
Number of reflections	39587
<I/σ(I)>	14
Completeness [%]	99.5
Redundancy	7.3
CC(1/2)	0.998

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	5.6	291.15	Crystals were grown in hanging drops containing 200 nl DPY-21 (5 mg/ml) and 200 nl well solution containing 100 mM DL-malic acid (pH 5.6) and 25% (w/v) PEG 550 MME