7ET9

Crystal structure of AbHpaI-Zn-pyruvate 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	2017-07-07
Detector	BRUKER PHOTON 100
Wavelength(s)	1.54
Spacegroup name	C 1 2 1
Unit cell lengths	147.919, 89.669, 86.491
Unit cell angles	90.00, 122.74, 90.00

Refinement procedure

Resolution	20.880 - 1.900
R-factor	0.1569
Rwork	0.155
R-free	0.18480
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	7et8
RMSD bond length	0.010
RMSD bond angle	1.561
Data reduction software	PROTEUM PLUS
Data scaling software	Aimless (0.7.4)
Phasing software	PHASER
Refinement software	REFMAC (5.8.0267)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	21.090	21.090	1.770
High resolution limit [Å]	1.740	9.220	1.740
Rmerge	0.077	0.036	0.575
Rmeas	0.083	0.039	0.748
Rpim	0.031	0.015	0.471
Total number of observations	550140	3329	2072
Number of reflections	85669	543	1436
<I/σ(I)>	15.9	40.9	2
Completeness [%]	88.4	78.1	28.2
Redundancy	6.4	6.1	1.4
CC(1/2)	0.998	0.999	0.494

Crystallization Conditions

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