6F9T

Crystal structure of human testis Angiotensin-1 converting enzyme in complex with Sampatrilat.

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	DIAMOND BEAMLINE I03
Synchrotron site	Diamond
Beamline	I03
Temperature [K]	100
Detector technology	PIXEL
Collection date	2017-03-04
Detector	DECTRIS PILATUS3 6M
Wavelength(s)	0.9763
Spacegroup name	P 21 21 21
Unit cell lengths	57.105, 84.763, 133.957
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	71.628 - 1.600
R-factor	0.1653
Rwork	0.165
R-free	0.18700
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1o8a
RMSD bond length	0.009
RMSD bond angle	1.058
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]	84.760	1.630
High resolution limit [Å]	1.600	1.600
Number of reflections	85788	3654
<I/σ(I)>	8.2	1.5
Completeness [%]	98.8	87.5
Redundancy	5	2.9
CC(1/2)	0.996	0.628

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	4	289	0.1 M MIB Buffer pH 4.0, 5% Glycerol, 15% PEG 3350