1R4L

Inhibitor Bound Human Angiotensin Converting Enzyme-Related Carboxypeptidase (ACE2)

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	NSLS BEAMLINE X25
Synchrotron site	NSLS
Beamline	X25
Detector technology	AREA DETECTOR
Spacegroup name	C 1 2 1
Unit cell lengths	100.531, 86.509, 105.858
Unit cell angles	90.00, 103.65, 90.00

Refinement procedure

Resolution	43.300 * - 3.000
Rwork	0.253
R-free	0.33700
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1r42
RMSD bond length	0.008
RMSD bond angle	22.200 *
Data scaling software	SCALEPACK
Phasing software	AMoRE
Refinement software	CNX (2002)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	43.300 *	3.080
High resolution limit [Å]	3.000	3.000
Rmerge	0.070 *	0.204 *
Number of reflections	17228 *	2250 *
<I/σ(I)>	13.2	2
Completeness [%]	96.8 *	85.1 *

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7.5	16-18 *	19% PEG 3000, 100mM Tris-HCl, 600mM NaCl, pH 7.5, VAPOR DIFFUSION, HANGING DROP, temperature 291K

Crystallization Reagents in Literatures

ID	crystal ID	solution	reagent name	concentration (unit)	details
1	1	drop	protein	5.9 (mg/ml)
2	1	reservoir	PEG3000	19 (%)
3	1	reservoir	Tris-HCl	100 (mM)	pH7.5
4	1	reservoir		600 (mM)