5N5V

Structure of p-boronophenylalanyl tRNA synthetase - apo form

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	BESSY BEAMLINE 14.3
Synchrotron site	BESSY
Beamline	14.3
Temperature [K]	100
Detector technology	CCD
Collection date	2016-06-29
Detector	MARMOSAIC 225 mm CCD
Wavelength(s)	0.8943
Spacegroup name	P 1 21 1
Unit cell lengths	53.001, 94.008, 286.566
Unit cell angles	90.00, 90.02, 90.00

Refinement procedure

Resolution	34.910 - 2.300
R-factor	0.2138
Rwork	0.212
R-free	0.24410
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5n5u
RMSD bond length	0.014
RMSD bond angle	1.705
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	PHASER (2.6.1)
Refinement software	REFMAC (5.8.0155)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	34.910	34.910	2.400
High resolution limit [Å]	2.300	10.000	2.300
Rmerge	0.196	0.047	0.935
Rmeas	0.213	0.051	1.012
Total number of observations	850976
Number of reflections	124992	1576	14885
<I/σ(I)>	8.99	30.55	2.03
Completeness [%]	99.9	97	100
Redundancy	6.808	5.961	6.865
CC(1/2)	0.990	0.998	0.602

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	8.5	293	16 % (w/v) PEG 4000, 0.2 M MgCl2, 0.1 M Tris/HCl