7EHZ

Structure of human NNMT in complex with macrocyclic peptide 2

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	2018-03-07
Detector	RIGAKU RAXIS VII
Wavelength(s)	1.54178
Spacegroup name	C 1 2 1
Unit cell lengths	87.081, 68.057, 45.205
Unit cell angles	90.00, 104.28, 90.00

Refinement procedure

Resolution	50.000 - 2.500
R-factor	0.1966
Rwork	0.193
R-free	0.25520
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3rod
RMSD bond length	0.012
RMSD bond angle	1.770
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	MOLREP (11.6.02)
Refinement software	REFMAC (5.8.0189)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	2.590
High resolution limit [Å]	2.500	5.380	2.500
Rmerge	0.066	0.044	0.274
Rmeas	0.077	0.052	0.327
Rpim	0.040	0.027	0.175
Number of reflections	9031	931	889
<I/σ(I)>	13.9
Completeness [%]	99.9	99.5	100
Redundancy	3.6	3.6	3.4
CC(1/2)		0.996	0.938

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		293	0.1M Bicine pH9.0, 20% w/v PEG 6000