7YXJ

Drosophila melanogaster JMJD7 (dmJMJD7) in complex with Mn and 2,4-PDCA

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	DIAMOND BEAMLINE I24
Synchrotron site	Diamond
Beamline	I24
Temperature [K]	100
Detector technology	PIXEL
Collection date	2017-08-05
Detector	DECTRIS PILATUS 6M-F
Wavelength(s)	0.96863
Spacegroup name	P 1 21 1
Unit cell lengths	53.557, 65.762, 206.957
Unit cell angles	90.00, 97.78, 90.00

Refinement procedure

Resolution	55.354 - 2.450
R-factor	0.2073
Rwork	0.206
R-free	0.22970
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	7yxg
RMSD bond length	0.006
RMSD bond angle	0.778
Data reduction software	XDS
Data scaling software	SCALA (3.3.22)
Phasing software	PHASER
Refinement software	PHENIX (1.14_3260)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	205.054	55.354	2.580
High resolution limit [Å]	2.450	7.750	2.450
Rmeas	0.140	0.064	1.069
Rpim	0.062	0.028	0.466
Number of reflections	52754	1740	7667
<I/σ(I)>	7.8	9.6	1.7
Completeness [%]	99.8	99	100
Redundancy	4.9	4.6	5
CC(1/2)	0.995		0.552

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	5.4	298	Sample: 16.0 mg/ml dmJMJD7 (in 50 mM Hepes-Na pH 7.5, 200 mM NaCl, 5% glycerol), 2.0 mM MnCl2 and 4.0 mM compound. Reservoir: 0.1 M Bis-Tris pH 5.4, 0.3 M magnesium chloride, 0.1 M ammonium acetate (or alternatively, 0.1 M barium chloride), and 0.002 M manganese chloride. Cryo-protection: 20% v/v ethylene glycol.