7ETG

Crystal structure of AbHpaI-Co-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	2017-05-23
Detector	BRUKER PHOTON 100
Wavelength(s)	1.54
Spacegroup name	C 1 2 1
Unit cell lengths	147.750, 89.691, 86.299
Unit cell angles	90.00, 122.49, 90.00

Refinement procedure

Resolution	19.350 - 1.900
R-factor	0.1934
Rwork	0.190
R-free	0.22200
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	7et8
RMSD bond length	0.011
RMSD bond angle	1.592
Data reduction software	PROTEUM PLUS
Data scaling software	Aimless (0.5.21)
Phasing software	PHASER
Refinement software	REFMAC (5.8.0258)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	21.130	19.350	1.940
High resolution limit [Å]	1.900	9.310	1.900
Rmerge	0.088	0.040	0.544
Rmeas	0.093	0.041	0.635
Rpim	0.029	0.011	0.321
Total number of observations		7379	15925
Number of reflections	74644	574	4561
<I/σ(I)>	15.2	45.3	2.4
Completeness [%]	99.8	85	98.9
Redundancy	9.1	12.9	3.5
CC(1/2)	0.998	0.999	0.894

Crystallization Conditions

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