5N5U

Structure of p-boronophenylalanyl tRNA synthetase in complex with p-boronophenylalanine and adenosine monophosphate

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 2 1
Unit cell lengths	52.582, 38.735, 82.034
Unit cell angles	90.00, 90.28, 90.00

Refinement procedure

Resolution	30.000 - 1.600
R-factor	0.1777
Rwork	0.176
R-free	0.21290
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4nda
RMSD bond length	0.021
RMSD bond angle	2.051
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]	30.000	30.000	1.700
High resolution limit [Å]	1.600	10.000	1.600
Rmerge	0.043	0.021	0.717
Rmeas	0.046	0.023	0.771
Total number of observations	326242
Number of reflections	43906	171	7214
<I/σ(I)>	24.36	58	3.18
Completeness [%]	99.7	80.3	99.5
Redundancy	7.43	5.544	7.497
CC(1/2)	1.000	0.999	0.909

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	6.5	293	20 % (w/v) PEG 1000, 0.2 M MgCl2, 0.1 M sodium cacodylate