7WMT

Crystal structure of small molecule 13 bound to human Nicotinamide N-methyltransferase

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU FR-E+ SUPERBRIGHT
Temperature [K]	100
Detector technology	IMAGE PLATE
Collection date	2019-02-25
Detector	RIGAKU RAXIS VII
Wavelength(s)	1.54178
Spacegroup name	P 32
Unit cell lengths	62.654, 62.654, 67.121
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	54.260 - 1.770
R-factor	0.1567
Rwork	0.155
R-free	0.19090
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.020
RMSD bond angle	2.122
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	MOLREP (11.6.02)
Refinement software	REFMAC (5.8.0218)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	54.260	50.000	1.830
High resolution limit [Å]	1.770	3.810	1.770
Rmerge	0.036	0.027	0.247
Rmeas	0.040	0.030	0.278
Rpim	0.017	0.013	0.126
Number of reflections	28583	2878	2709
<I/σ(I)>	28.1
Completeness [%]	99.4	99.8	94.3
Redundancy	5	5.2	4.8
CC(1/2)		0.999	0.946

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		277	0.04 M Potassium phosphate monobasic, 16 % w/v PEG 8000, 20 % v/v Glycerol