6EN6

Crystal structure B of the Angiotensin-1 converting enzyme N-domain in complex with a diprolyl inhibitor.

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	DIAMOND BEAMLINE I04-1
Synchrotron site	Diamond
Beamline	I04-1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2016-12-17
Detector	DECTRIS PILATUS 6M-F
Wavelength(s)	0.9282
Spacegroup name	P 1
Unit cell lengths	74.445, 103.373, 115.646
Unit cell angles	84.48, 85.50, 81.61

Refinement procedure

Resolution	79.698 - 1.800
R-factor	0.1937
Rwork	0.193
R-free	0.22630
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3nxq
RMSD bond length	0.013
RMSD bond angle	1.161
Data reduction software	DIALS
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	PHENIX ((1.12_2829: ???))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	101.890	1.830
High resolution limit [Å]	1.800	1.800
Rmerge	0.135
Rpim	0.085
Number of reflections	305646
<I/σ(I)>	7.2	1
Completeness [%]	97.3	95.9
Redundancy	6.7	5.5
CC(1/2)	0.997	0.956

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	8.5	289	0.06 M DIVALENT CATIONS, 0.1 M TRIS/BICINE PH 8.5, 30 % PEG550MME/PEG20000