9QAP

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

This is a non-PDB format compatible entry.

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	2024-09-20
Detector	DECTRIS EIGER2 S 16M
Wavelength(s)	0.953701
Spacegroup name	P 21 21 21
Unit cell lengths	59.720, 85.652, 135.730
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	72.540 - 1.500
Rwork	0.144
R-free	0.19610
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.014
RMSD bond angle	2.066
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]	135.730	1.530
High resolution limit [Å]	1.500	1.500
Rmerge	0.138	2.137
Rpim	0.039	0.605
Number of reflections	112080	5466
<I/σ(I)>	9.5
Completeness [%]	100.0
Redundancy	13.2
CC(1/2)	0.998	0.519

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	4	289.15	0.1 M MIB pH 4.0, 5% glycerol, 15% PEG 3350.