5UCM

Crystal Structure of Prolyl-tRNA Synthetase from Pseudomonas aeruginosa

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 21-ID-F
Synchrotron site	APS
Beamline	21-ID-F
Temperature [K]	100
Detector technology	CCD
Collection date	2016-03-12
Detector	MARMOSAIC 300 mm CCD
Wavelength(s)	0.97872
Spacegroup name	P 21 21 21
Unit cell lengths	85.830, 101.540, 187.240
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	49.001 - 2.600
R-factor	0.1712
Rwork	0.169
R-free	0.23240
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2j3l
RMSD bond length	0.007
RMSD bond angle	0.884
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	MR-Rosetta
Refinement software	PHENIX

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	49.001	49.001	2.670
High resolution limit [Å]	2.600	11.630	2.600
Rmerge	0.130	0.046	0.585
Rmeas	0.148	0.053	0.666
Total number of observations	222455
Number of reflections	49894	593	3709
<I/σ(I)>	9.75	24.29	2.67
Completeness [%]	97.5	88.2	99.1
Redundancy	4.459	3.862	4.447
CC(1/2)	0.989	0.996	0.689

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	8.5	290	PsaeA.17981.a.B1.PW37621 at 9.5 mg/ml, incubated with 1 mM proline, AMPPNP, MgCl2 and mixed 1:1 with an equal volume MCSG1(b11): 20% (w/v) PEG-8000, 0.2 M MgCl2, 0.1 M Tris:HCl, pH=8.5, cryoprotected with 20% ethylene glycol