5NEG

ENAH EVH1 in complex with Ac-[2-Cl-F]-[ProM-2]-[ProM-13]-OEt

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	2016-12-09
Detector	DECTRIS PILATUS3 S 6M
Wavelength(s)	0.918400
Spacegroup name	P 1 2 1
Unit cell lengths	34.810, 44.360, 72.470
Unit cell angles	90.00, 96.56, 90.00

Refinement procedure

Resolution	44.360 - 1.290
R-factor	0.1551
Rwork	0.153
R-free	0.18980
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5ncg
RMSD bond length	0.008
RMSD bond angle	1.208
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	PHASER
Refinement software	PHENIX ((1.11.1_2575: ???))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	44.386	1.390
High resolution limit [Å]	1.290	1.290
Rmeas	0.156	0.764
Number of reflections	53114	9979
<I/σ(I)>	6.76	1.94
Completeness [%]	95.9	90.5
Redundancy	4.7	2.7
CC(1/2)	0.994	0.656

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7	293.15	1.8M ammonium sulfate, 260mM ammonium nitrate