5XVQ

Crystal structure of monkey Nicotinamide N-methyltransferase (NNMT) bound with end product, 1-methyl Nicotinamide (MNA)

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	2017-01-18
Detector	MAR scanner 345 mm plate
Wavelength(s)	1.5418
Spacegroup name	P 1 21 1
Unit cell lengths	42.071, 65.028, 91.144
Unit cell angles	90.00, 89.97, 90.00

Refinement procedure

Resolution	91.290 - 2.290
R-factor	0.1972
Rwork	0.194
R-free	0.26150
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3rod
RMSD bond length	0.009
RMSD bond angle	1.249
Data reduction software	HKL-2000 (706)
Data scaling software	HKL-2000 (706)
Phasing software	MOLREP (8.2.01)
Refinement software	REFMAC (5.2.0005)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	91.290	4.950	2.380
High resolution limit [Å]	2.290	3.930	2.290
Rmerge	0.177	0.117	0.108
Rmeas	0.202	0.132	0.123
Rpim	0.096	0.061	0.056
Number of reflections	21145
<I/σ(I)>	5.7
Completeness [%]	95.4	98.6	98.1
Redundancy	4	4.5	4.4
CC(1/2)		0.982	0.986

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	6.2	295	0.1M MES pH 6.2, 23%(w/v) PEG 6000