9QAM

Human angiotensin-1 converting enzyme C-domain in complex with ciprofloxacin

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	DIAMOND BEAMLINE I04
Synchrotron site	Diamond
Beamline	I04
Temperature [K]	100
Detector technology	PIXEL
Collection date	2022-09-23
Detector	DECTRIS EIGER X 16M
Wavelength(s)	0.953731
Spacegroup name	P 21 21 21
Unit cell lengths	60.087, 85.417, 135.662
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	72.387 - 1.850
Rwork	0.199
R-free	0.22680
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.008
RMSD bond angle	1.786
Data reduction software	DIALS
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	REFMAC (5.8.0430 (refmacat 0.4.100))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	135.660	1.890
High resolution limit [Å]	1.850	1.850
Rpim	0.067	0.712
Number of reflections	60479	3683
<I/σ(I)>	6.7
Completeness [%]	100.0
Redundancy	13.4
CC(1/2)	0.995	0.630

Crystallization Conditions

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