21LN

Crystal structure of compound 2 bound to human Nicotinamide N-methyltransferase

This is a non-PDB format compatible entry.

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU MICROMAX-007 HF
Temperature [K]	100
Detector technology	IMAGE PLATE
Collection date	2017-02-17
Detector	RIGAKU RAXIS IV++
Wavelength(s)	1.54178
Spacegroup name	P 21 21 21
Unit cell lengths	72.177, 73.431, 90.601
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	57.050 - 2.010
R-factor	0.1837
Rwork	0.181
R-free	0.23985
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.019
RMSD bond angle	1.943
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	MOLREP
Refinement software	REFMAC (5.8.0135)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	57.050	10.000	2.080
High resolution limit [Å]	2.010	4.330	2.010
Rmerge	0.072	0.049	0.346
Rmeas			0.385
Rpim		0.024	0.166
Number of reflections	32804	3451	3229
<I/σ(I)>	12.6
Completeness [%]	99.8	99	100
Redundancy	5.3	5.2	5.2
CC(1/2)		0.997	0.920

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		293	0.1 M NaCl, 0.1 M imidazole pH6.3, 17%w/v PEG3350, 14%v/v MPD