21JX

Crystal structure of compound 1 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	2017-01-11
Detector	RIGAKU RAXIS IV++
Wavelength(s)	1.54178
Spacegroup name	P 1 21 1
Unit cell lengths	64.582, 98.826, 72.821
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	72.820 - 2.340
R-factor	0.20225
Rwork	0.198
R-free	0.27321
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.014
RMSD bond angle	1.784
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	MOLREP
Refinement software	REFMAC (5.8.0135)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	72.820	2.420
High resolution limit [Å]	2.340	2.340
Rmeas	0.135	0.471
Number of reflections	38539	3824
<I/σ(I)>	11.3
Completeness [%]	99.9
Redundancy	3.7

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		293	30% PEG1500