7ETC

Crystal structure of AbHpaI-Zn-(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	2020-08-26
Detector	BRUKER PHOTON 100
Wavelength(s)	1.54
Spacegroup name	C 1 2 1
Unit cell lengths	147.361, 90.311, 86.395
Unit cell angles	90.00, 122.20, 90.00

Refinement procedure

Resolution	24.380 - 1.950
R-factor	0.1866
Rwork	0.185
R-free	0.21890
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	7et8
RMSD bond length	0.008
RMSD bond angle	1.474
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]	24.380	24.380	1.830
High resolution limit [Å]	1.800	9.670	1.800
Rmerge	0.122	0.039	1.821
Rmeas	0.137	0.043	2.164
Rpim	0.061	0.016	1.143
Total number of observations	416803	3001	13419
Number of reflections	88479	483	4317
<I/σ(I)>	8.7	28.9	0.7
Completeness [%]	99.2	80.4	95.7
Redundancy	4.7	6.2	3.1
CC(1/2)	0.992	0.998	0.486

Crystallization Conditions

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