21NJ

Crystal structure of compound 10 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	2017-04-21
Detector	RIGAKU RAXIS IV++
Wavelength(s)	1.54178
Spacegroup name	P 21 21 21
Unit cell lengths	71.233, 73.690, 89.758
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	56.950 - 2.260
R-factor	0.19602
Rwork	0.192
R-free	0.26673
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.015
RMSD bond angle	1.715
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]	56.950	10.000	2.340
High resolution limit [Å]	2.260	4.870	2.260
Rmerge		0.078	0.409
Rmeas		0.089	0.460
Rpim	0.070	0.041	0.208
Number of reflections	22634	2405	2228
<I/σ(I)>	7.6
Completeness [%]	99.3	98.4	99.2
Redundancy	4.7	4.5	4.7
CC(1/2)		0.994	0.896

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		293	0.1 M NaCl, 0.1 M imidazole pH7.26, 18%w/v PEG3350, 14%v/v MPD