5L7P

In silico-powered specific incorporation of photocaged Dopa at multiple protein sites

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	BESSY BEAMLINE 14.1
Synchrotron site	BESSY
Beamline	14.1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2015-07-10
Detector	PSI PILATUS 6M
Wavelength(s)	0.918
Spacegroup name	P 21 21 21
Unit cell lengths	55.507, 78.275, 137.883
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	43.235 - 1.900
R-factor	0.1797
Rwork	0.178
R-free	0.21760
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1du7
RMSD bond length	0.012
RMSD bond angle	1.189
Data reduction software	XDS
Data scaling software	XDS
Phasing software	PHASER
Refinement software	PHENIX ((1.10.1-2155_1168: ???))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	43.235	1.950
High resolution limit [Å]	1.900	1.900
Number of reflections	48252
<I/σ(I)>	25.43
Completeness [%]	99.7
Redundancy	10.2
CC(1/2)	0.839

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7.5	293	0.2 M CaCl2 0.1 M Hepes pH 7.5 53% PEG 400