7ET8

Crystal structure of thermostable AbHpaI, a class II metal dependent pyruvate 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	2017-07-27
Detector	BRUKER PHOTON 100
Wavelength(s)	1.54
Spacegroup name	C 1 2 1
Unit cell lengths	147.620, 90.163, 86.484
Unit cell angles	90.00, 122.33, 90.00

Refinement procedure

Resolution	10.000 - 1.900
R-factor	0.1709
Rwork	0.169
R-free	0.20380
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2v5j
RMSD bond length	0.011
RMSD bond angle	1.666
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]	10.000	10.000	1.940
High resolution limit [Å]	1.900	9.310	1.900
Rmerge	0.088	0.032	0.309
Rmeas	0.098	0.034	0.369
Rpim	0.041	0.009	0.196
Total number of observations	396136	1659	14387
Number of reflections	74317	136	4541
<I/σ(I)>	13.6	54.3	4.4
Completeness [%]	98.5	20.3	97.7
Redundancy	5.3	12.2	3.2
CC(1/2)	0.995	0.999	0.845

Crystallization Conditions

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