8HKR

Crystal Structure of Histone H3 Lysine 79 (H3K79) Methyltransferase Rv2067c from Mycobacterium tuberculosis

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ESRF BEAMLINE ID29
Synchrotron site	ESRF
Beamline	ID29
Temperature [K]	100
Detector technology	PIXEL
Collection date	2018-12-02
Detector	DECTRIS PILATUS3 6M
Wavelength(s)	1.699996
Spacegroup name	P 41 21 2
Unit cell lengths	109.150, 109.150, 216.610
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	48.810 - 2.400
R-factor	0.2025
Rwork	0.202
R-free	0.21830
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	Determined using iodine SAD; experimental phasing
RMSD bond length	0.005
RMSD bond angle	1.337
Data reduction software	XDS (1.12)
Data scaling software	XSCALE (Jan 10, 2022 BUILT=20220820)
Phasing software	PHASER (2.8.3)
Refinement software	REFMAC (5.8.0267)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	48.810	48.810	2.460
High resolution limit [Å]	2.400	10.730	2.400
Rmerge	0.089	0.038	2.223
Rmeas	0.090	0.039	2.268
Total number of observations	1319560
Number of reflections	51986	688	3783
<I/σ(I)>	24.37	70.47	1.71
Completeness [%]	100.0	98.6	100
Redundancy	25.383	22.384	25.633
CC(1/2)	0.999	0.999	0.741

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	6.5	295	Buffer: 0.1 M imidazole/MES acid, pH 6.5: Precipitant: 20% w/v polyethylene glycol 500* monomethyl ether + 10% w/v polyethylene glycol 20,000: Additive: 0.03 M sodium nitrate + 0.03 M sodium phosphate dibasic + 0.03 M ammonium sulfate