6XXR

ENAH EVH1 in complex with Ac-[2-Cl-F]-PPPPTEDEA-NH2

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	BESSY BEAMLINE 14.1
Synchrotron site	BESSY
Beamline	14.1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2019-06-12
Detector	DECTRIS PILATUS 2M
Wavelength(s)	0.9184
Spacegroup name	P 1
Unit cell lengths	34.740, 43.190, 44.010
Unit cell angles	61.04, 84.20, 84.21

Refinement procedure

Resolution	38.440 - 1.480
R-factor	0.2551
Rwork	0.246
R-free	0.26880
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5ncg
RMSD bond length	0.024
RMSD bond angle	1.665
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	PHASER
Refinement software	PHENIX (1.17.1_3660)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	38.440	1.590
High resolution limit [Å]	1.480	1.480
Rmeas	0.221
Number of reflections	35565	18406
<I/σ(I)>	3.86	0.58
Completeness [%]	95.7	93.5
Redundancy	3.1	2.8
CC(1/2)	0.984	0.376

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7	300.15	1.932M AmSO4 291mM NaNO3