7YXL

Drosophila melanogaster JMJD7 (dmJMJD7) in complex with Mn and N-oxalyl-D-phenylalanine (NOFD)

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	DIAMOND BEAMLINE I04
Synchrotron site	Diamond
Beamline	I04
Temperature [K]	100
Detector technology	PIXEL
Collection date	2017-10-03
Detector	DECTRIS PILATUS 6M-F
Wavelength(s)	0.97951
Spacegroup name	P 1 21 1
Unit cell lengths	55.020, 65.160, 99.220
Unit cell angles	90.00, 100.77, 90.00

Refinement procedure

Resolution	40.418 - 2.200
R-factor	0.1906
Rwork	0.189
R-free	0.22980
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	7yxg
RMSD bond length	0.003
RMSD bond angle	0.654
Data reduction software	XDS
Data scaling software	Aimless (0.5.32)
Phasing software	PHASER
Refinement software	PHENIX (1.14_3260)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	40.420	40.420	2.260
High resolution limit [Å]	2.200	9.840	2.200
Rmeas	0.154	0.032	1.364
Rpim	0.067	0.014	0.582
Number of reflections	35134	411	2552
<I/σ(I)>	9.9
Completeness [%]	99.8	96.5	99.7
Redundancy	5.1	4.5	5.2
CC(1/2)	0.995	0.998	0.559

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.