2X90

Crystal structure of AnCE-enalaprilat complex

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	DIAMOND BEAMLINE I03
Synchrotron site	Diamond
Beamline	I03
Temperature [K]	100
Collection date	2009-12-09
Spacegroup name	H 3
Unit cell lengths	172.833, 172.833, 102.874
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	49.570 - 1.980
R-factor	0.18862
Rwork	0.187
R-free	0.21381
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1j38
RMSD bond length	0.007
RMSD bond angle	0.987
Data reduction software	HKL-2000
Data scaling software	SCALEPACK
Phasing software	PHASER
Refinement software	REFMAC (5.5.0072)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.000	2.050
High resolution limit [Å]	1.980	1.980
Rmerge	0.080	0.300
Number of reflections	80053
<I/σ(I)>	10	3.2
Completeness [%]	98.2	93.5
Redundancy	2.4	2.1

Crystallization Conditions

crystal ID	method	pH	temperature	details
1		7.5		pH 7.5