6ZPT

Crystal structure of the open conformation of S2_S'-mutant human Angiotensin-1 converting enzyme N-domain.

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	2019-04-07
Detector	DECTRIS EIGER2 XE 16M
Wavelength(s)	0.9200
Spacegroup name	P 1
Unit cell lengths	73.650, 99.257, 127.980
Unit cell angles	98.63, 89.63, 111.15

Refinement procedure

Resolution	69.050 - 2.800
R-factor	0.225
Rwork	0.224
R-free	0.27780
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	6zpq
RMSD bond length	0.002
RMSD bond angle	0.526
Data reduction software	DIALS
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	PHENIX (1.13_2998)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	91.400	2.850
High resolution limit [Å]	2.800	2.800
Rmerge	0.264
Rpim	0.107
Number of reflections	81448	4473
<I/σ(I)>	4.9	0.8
Completeness [%]	99.0	98.1
Redundancy	7	6.6
CC(1/2)	0.985	0.617

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	8.5	289	0.1 M Tris/Bicine pH 8.5, 0.06 M Divalent Cations, 30% PEG550MME/PEG20000