7ETD

Crystal structure of AbHpaI-Zn-(4S)-KDGlu 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	2020-08-05
Detector	BRUKER PHOTON 100
Wavelength(s)	1.54
Spacegroup name	C 1 2 1
Unit cell lengths	147.229, 90.525, 86.412
Unit cell angles	90.00, 122.01, 90.00

Refinement procedure

Resolution	23.580 - 1.900
R-factor	0.1661
Rwork	0.165
R-free	0.18720
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	7et8
RMSD bond length	0.007
RMSD bond angle	1.388
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]	24.430	24.430	1.710
High resolution limit [Å]	1.680	9.190	1.680
Rmerge	0.135	0.041	1.125
Rmeas	0.147	0.044	1.285
Rpim	0.056	0.014	0.608
Total number of observations	702036	4921	21687
Number of reflections	75151	581	5313
<I/σ(I)>	9.5	33.8	1.4
Completeness [%]	99.7	83.3	97.9
Redundancy	6.4	8.5	4.1
CC(1/2)	0.994	0.999	0.639

Crystallization Conditions

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