7ETI

Crystal structure of AbHpaI-Zn-pyruvate-4-hydroxybenzaldehyde 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	2020-08-14
Detector	BRUKER PHOTON 100
Wavelength(s)	1.54
Spacegroup name	C 1 2 1
Unit cell lengths	147.370, 90.488, 86.496
Unit cell angles	90.00, 122.09, 90.00

Refinement procedure

Resolution	24.420 - 1.950
R-factor	0.1705
Rwork	0.169
R-free	0.20190
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	7et8
RMSD bond length	0.009
RMSD bond angle	1.464
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]	24.440	24.420	1.880
High resolution limit [Å]	1.850	9.610	1.850
Rmerge	0.110	0.031	0.967
Rmeas	0.117	0.033	1.079
Rpim	0.040	0.010	0.472
Total number of observations		4235	22596
Number of reflections	81970	481	4465
<I/σ(I)>	13.4	42.5	1.9
Completeness [%]	99.8	78.6	98.7
Redundancy	8.1	8.8	5.1
CC(1/2)	0.997	0.999	0.761

Crystallization Conditions

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