7ETE

Crystal structure of AbHpaI-Mg-(4R)-KDGal 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	2020-08-07
Detector	BRUKER PHOTON 100
Wavelength(s)	1.54
Spacegroup name	C 1 2 1
Unit cell lengths	147.565, 90.353, 86.518
Unit cell angles	90.00, 122.23, 90.00

Refinement procedure

Resolution	24.400 - 1.900
R-factor	0.1696
Rwork	0.168
R-free	0.19710
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	7et8
RMSD bond length	0.012
RMSD bond angle	1.756
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]	24.410	24.400	1.830
High resolution limit [Å]	1.800	9.680	1.800
Rmerge	0.121	0.036	1.033
Rmeas	0.131	0.038	1.181
Rpim	0.050	0.012	0.565
Total number of observations		4198	18339
Number of reflections	89082	481	4417
<I/σ(I)>	11	39.8	1.6
Completeness [%]	99.7	80.2	97.7
Redundancy	6.7	8.7	4.2
CC(1/2)	0.995	0.998	0.562

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	MICROBATCH	4.6	277	CaCl2, MPD, Na acetate