5HA4

Structure of a diaminopimelate epimerase from Acinetobacter baumannii

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU FR-E+ SUPERBRIGHT
Temperature [K]	100
Detector technology	CCD
Collection date	2015-10-01
Detector	RIGAKU SATURN 944+
Wavelength(s)	1.5418
Spacegroup name	P 21 21 21
Unit cell lengths	70.380, 96.180, 106.240
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	50.000 - 1.850
R-factor	0.165
Rwork	0.164
R-free	0.18980
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.006
RMSD bond angle	0.873
Data scaling software	XSCALE
Phasing software	PHASER (2.6.0)
Refinement software	PHENIX

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000		1.900
High resolution limit [Å]	1.850	8.270	1.850
Rmerge	0.048	0.024	0.491
Rmeas	0.050	0.025	0.535
Total number of observations	636623
Number of reflections	61957	805	4387
<I/σ(I)>	31.52	95.2	3.83
Completeness [%]	99.4	98.8	96.3
Redundancy	10.28		6.33

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7.5	290	MORPHEUS F4 (265800f4): 12.5% PEG 1000, 12.5% PEG 3350, 12.5% MPD, 20mM of each monosaccharide, 100mM MES/imidazole pH6.5; [prot]=18.7mg/mL; direct cryo, puck khx0-8