6BM6

Crystal Structure of the MetH Reactivation Domain bound to AdoHcy

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 21-ID-G
Synchrotron site	APS
Beamline	21-ID-G
Temperature [K]	100
Detector technology	CCD
Collection date	2016-11-28
Detector	MARMOSAIC 300 mm CCD
Wavelength(s)	0.9786
Spacegroup name	P 21 21 21
Unit cell lengths	38.229, 61.661, 139.954
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	30.431 - 1.504
R-factor	0.1648
Rwork	0.163
R-free	0.20390
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	pdbid 1MSK
RMSD bond length	0.009
RMSD bond angle	1.011
Data scaling software	HKL-2000
Phasing software	PHASER (2.6.0)
Refinement software	PHENIX (1.11.1_2575)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	1.530
High resolution limit [Å]	1.500	4.070	1.500
Rmerge	0.065	0.044	0.331
Rmeas	0.073	0.050	0.394
Rpim	0.033	0.023	0.210
Total number of observations	239434
Number of reflections	52678	2780	2367
<I/σ(I)>	10.8
Completeness [%]	98.4	94.8	89.3
Redundancy	4.5	4.6	3.2
CC(1/2)		0.997	0.916

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		293	27-32% PEG 6000, 100mM Tris pH 7.2-7.5, 300mM magnesium acetate:15mg/mL protein, 5mM AdoHcy, 20mM Tris 7.2, 20mM EDTA, 2:2uL