7ETH

Crystal structure of AbHpaI-Zn-pyruvate-propionaldehyde complex, Class II aldolase, HpaI from Acinetobacter baumannii

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	BRUKER TURBO X-RAY SOURCE
Temperature [K]	100
Detector technology	CMOS
Collection date	2017-05-03
Detector	BRUKER PHOTON 100
Wavelength(s)	1.54
Spacegroup name	C 1 2 1
Unit cell lengths	147.183, 89.643, 86.312
Unit cell angles	90.00, 122.55, 90.00

Refinement procedure

Resolution	20.710 - 2.200
R-factor	0.1769
Rwork	0.175
R-free	0.21480
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	7et8
RMSD bond length	0.011
RMSD bond angle	1.683
Data reduction software	PROTEUM PLUS
Data scaling software	Aimless (0.7.4)
Phasing software	PHASER
Refinement software	REFMAC (5.8.0258)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	20.850	20.710	2.260
High resolution limit [Å]	2.190	9.030	2.190
Rmerge	0.151	0.032	0.474
Rmeas	0.160	0.034	0.529
Rpim	0.054	0.011	0.229
Total number of observations		5446	20792
Number of reflections	48442	631	4127
<I/σ(I)>	11	25.7	3.8
Completeness [%]	99.6	87.4	98.3
Redundancy	8.8	8.6	5
CC(1/2)	0.992	0.999	0.874

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	MICROBATCH	4.6	288	CaCl2, MPD, Na acetate