5NC2

ENAH EVH1 in complex with Ac-[2-Cl-F]-PPPPTEDEL-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	2014-11-22
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.918409
Spacegroup name	C 1 2 1
Unit cell lengths	147.781, 44.024, 34.667
Unit cell angles	90.00, 102.13, 90.00

Refinement procedure

Resolution	42.100 - 1.580
R-factor	0.2012
Rwork	0.199
R-free	0.24510
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5n9c
RMSD bond length	0.011
RMSD bond angle	1.166
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]	42.112	1.680
High resolution limit [Å]	1.580	1.580
Rmeas	0.085	0.975
Number of reflections	29131	4618
<I/σ(I)>	10.23	1.47
Completeness [%]	96.8	95.7
Redundancy	2.3	2.3
CC(1/2)	0.998	0.605

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7	300.15	2.2M ammonium sulfate, 500mM ammonium nitrate