7ETB

Crystal structure of AbHpaI-Mn-pyruvate 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	2017-05-04
Detector	BRUKER PHOTON 100
Wavelength(s)	1.54
Spacegroup name	C 1 2 1
Unit cell lengths	147.724, 90.345, 86.600
Unit cell angles	90.00, 122.26, 90.00

Refinement procedure

Resolution	28.450 - 1.850
R-factor	0.149
Rwork	0.146
R-free	0.17690
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	7et8
RMSD bond length	0.012
RMSD bond angle	1.679
Data reduction software	PROTEUM PLUS
Data scaling software	SCALEPACK
Phasing software	PHASER
Refinement software	REFMAC (5.8.0258)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	30.000	30.000	1.920
High resolution limit [Å]	1.850	3.980	1.850
Rmerge	0.071	0.048	0.222
Rmeas	0.076	0.051	0.269
Rpim	0.025	0.016	0.149
Total number of observations	681396
Number of reflections	81847	8328	7922
<I/σ(I)>	12.7
Completeness [%]	99.6	99.6	96.8
Redundancy	8.3	9.2	2.8
CC(1/2)		0.999	0.909

Crystallization Conditions

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