6BDY

Crystal Structure of the MetH Reactivation Domain bound to Sinefungin

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	2016-08-12
Detector	MARMOSAIC 300 mm CCD
Wavelength(s)	0.9786
Spacegroup name	P 21 21 21
Unit cell lengths	38.350, 61.577, 139.877
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	32.553 - 1.512
R-factor	0.1458
Rwork	0.144
R-free	0.18590
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	pdbid 1MSK
RMSD bond length	0.010
RMSD bond angle	1.042
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	0.061	0.037	0.280
Rmeas	0.067	0.041	0.315
Rpim	0.027	0.017	0.140
Total number of observations	302238
Number of reflections	51658	2687	2269
<I/σ(I)>	13.7
Completeness [%]	98.5	93.7	87.7
Redundancy	5.9	5.5	4.5
CC(1/2)		0.998	0.959

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7.3	293	28% PEG 6000, 100mM Tris pH 7.3, 300mM magnesium acetate:15mg/mL protein, 3mM sinefungin, 10mM Tris 7.2, 10mM EDTA, 2:2uL