5YF1

Crystal structure of CARNMT1 bound to carnosine and SFG

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRF BEAMLINE BL17U1
Synchrotron site	SSRF
Beamline	BL17U1
Temperature [K]	100
Detector technology	CCD
Collection date	2017-04-16
Detector	ADSC QUANTUM 315r
Wavelength(s)	0.9792
Spacegroup name	P 61 2 2
Unit cell lengths	128.125, 128.125, 324.643
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	41.593 - 2.399
R-factor	0.1699
Rwork	0.168
R-free	0.20070
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.007
RMSD bond angle	0.917
Data scaling software	SCALEPACK
Phasing software	MOLREP
Refinement software	PHENIX (1.12_2829)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	2.440
High resolution limit [Å]	2.399	6.510	2.400
Rmerge	0.128	0.041	0.845
Rmeas	0.146	0.047	0.968
Rpim	0.069	0.022	0.464
Number of reflections	62119	3040	3046
<I/σ(I)>	8
Completeness [%]	97.3	86.9	99.4
Redundancy	4.2	4.3	4.1
CC(1/2)		0.997	0.595

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	6	291	16% PEG 8000, 0.1 M MES, pH 6.0, 0.2 M CaAc