4U3D

LpxC from A.Aaeolicus in complex with 4-[[4-[2-[4-(morpholinomethyl)phenyl]ethynyl]phenoxy]methyl]tetrahydropyran-4-carbohydroxamic acid (compound 9)

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 17-ID
Synchrotron site	APS
Beamline	17-ID
Temperature [K]	110
Detector technology	PIXEL
Collection date	2012-07-16
Detector	DECTRIS PILATUS 6M
Wavelength(s)	1.0
Spacegroup name	P 61
Unit cell lengths	65.865, 65.865, 133.282
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	35.050 - 1.250
R-factor	0.1581
Rwork	0.158
R-free	0.16830
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2go4
RMSD bond length	0.010
RMSD bond angle	1.090
Data reduction software	XDS
Data scaling software	SCALA (3.3.20)
Refinement software	BUSTER (2.11.5)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	133.282	133.282	1.310
High resolution limit [Å]	1.246	3.940	1.250
Rmerge		0.042	0.537
Rmeas	0.080
Rpim	0.024	0.014	0.176
Total number of observations	958795	30820	137480
Number of reflections	89070
<I/σ(I)>	20.9	50	4.3
Completeness [%]	97.8	100	95.8
Redundancy	10.8	10.5	10.8

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	6.4	291	Protein solution: 25 mM Tris-HCl, pH 8.0, 0.15 M NaCl, 0.1 mM ZnSO4, 5% glycerol, 1 mM inhibitor. Well solution: 15% PEG 550 MME, 15% PEG 20K, 50 mM Imidazole and 50 mM MES (Morpheus buffer 1), pH 6.5, 2% 1,6-Hexanediol; 2% 1-Butanol 1,2-Propanediol (racemic); 2% 2-Propanol; 2% 1,4-Butanediol; 2% 1,3-Propanediol