7ETF

Crystal structure of AbHpaI-Mn-pyruvate-succinic semialdehyde 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	2017-05-18
Detector	BRUKER PHOTON 100
Wavelength(s)	1.54
Spacegroup name	C 1 2 1
Unit cell lengths	147.255, 89.285, 86.135
Unit cell angles	90.00, 122.74, 90.00

Refinement procedure

Resolution	20.650 - 2.000
R-factor	0.1906
Rwork	0.187
R-free	0.22590
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	7et8
RMSD bond length	0.011
RMSD bond angle	1.568
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]	20.660	20.650	2.040
High resolution limit [Å]	1.980	8.870	1.980
Rmerge	0.068	0.038	0.209
Rmeas	0.072	0.040	0.260
Rpim	0.024	0.012	0.152
Total number of observations		6636	7957
Number of reflections	61472	664	3294
<I/σ(I)>	18.9	47	4
Completeness [%]	94.7	87.6	68.8
Redundancy	7.7	10	2.4
CC(1/2)	0.998	0.999	0.966

Crystallization Conditions

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