21NL

Crystal structure of compound 12 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	2017-03-15
Detector	RIGAKU RAXIS IV++
Wavelength(s)	1.54178
Spacegroup name	P 21 21 21
Unit cell lengths	64.545, 73.294, 99.044
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	58.920 - 2.010
R-factor	0.18651
Rwork	0.183
R-free	0.24772
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.018
RMSD bond angle	1.923
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]	58.920	10.000	2.080
High resolution limit [Å]	2.010	4.330	2.010
Rmerge		0.028	0.194
Rmeas			0.217
Rpim	0.025	0.013	0.094
Number of reflections	31957	3390	3136
<I/σ(I)>	16.7
Completeness [%]	99.7	99.4	99.7
Redundancy	5.2	5.1	5
CC(1/2)		0.999	0.968

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		293	0.1 M Tris pH8.0, 28%w/v PEG4000