6B3B

AprA Methyltransferase 1 - GNAT in complex with Mn2+ , SAM, and Malonate

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 23-ID-D
Synchrotron site	APS
Beamline	23-ID-D
Temperature [K]	100
Detector technology	PIXEL
Collection date	2017-07-13
Detector	DECTRIS PILATUS 6M
Wavelength(s)	1.033
Spacegroup name	P 21 21 21
Unit cell lengths	60.705, 88.337, 136.755
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	46.985 - 1.850
R-factor	0.184
Rwork	0.183
R-free	0.21830
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	6b3a
RMSD bond length	0.007
RMSD bond angle	0.833
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	PHENIX
Refinement software	PHENIX

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	46.985	46.985	1.960
High resolution limit [Å]	1.850	5.500	1.850
Rmerge	0.099	0.047	0.755
Rmeas	0.115	0.055	0.893
Total number of observations	211336
Number of reflections	61427	2328	9777
<I/σ(I)>	7.72	22.93	1.23
Completeness [%]	95.9	88.9	95.8
Redundancy	3.44	3.398	3.264
CC(1/2)	0.995	0.996	0.568

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7	277	0.05 M sodium malonate, 16% PEG3350