7WMC

Crystal structure of macrocyclic peptide 1 bound to human Nicotinamide N-methyltransferase

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	2017-11-06
Detector	RIGAKU RAXIS IV++
Wavelength(s)	1.54178
Spacegroup name	P 32 2 1
Unit cell lengths	70.021, 70.021, 227.598
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	75.870 - 2.550
R-factor	0.1893
Rwork	0.186
R-free	0.25550
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.014
RMSD bond angle	1.721
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	MOLREP
Refinement software	REFMAC (5.8.0218)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	75.870	50.000	2.640
High resolution limit [Å]	2.550	5.490	2.550
Rmerge	0.114	0.054	0.497
Rmeas	0.120	0.056	0.521
Rpim	0.035	0.016	0.155
Number of reflections	22069	2404	2169
<I/σ(I)>	8.9
Completeness [%]	100.0	100	100
Redundancy	11.2	12.4	10.8
CC(1/2)		0.999	0.947

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		277	15%(w/v)PEG3350, 0.1 M sodium malonate pH7.5