4ZIN

Genetically encoded Phenyl Azide Photochemistry Drive Positive and Negative Functional Modulation of a Red Fluorescent Protein

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	DIAMOND BEAMLINE I03
Synchrotron site	Diamond
Beamline	I03
Temperature [K]	100
Detector technology	PIXEL
Collection date	2014-10-09
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.97623
Spacegroup name	P 21 21 21
Unit cell lengths	43.280, 103.430, 150.720
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	51.710 - 1.670
R-factor	0.208
Rwork	0.206
R-free	0.24760
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2h5o
RMSD bond length	0.019
RMSD bond angle	2.120
Data reduction software	xia2
Data scaling software	Aimless (0.3.11)
Phasing software	PHASER (2.5.6)
Refinement software	REFMAC (5.8.0073)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	51.710	51.710	1.710
High resolution limit [Å]	1.670	7.470	1.670
Rmerge	0.074	0.038	0.814
Rpim	0.030	0.016	0.324
Total number of observations	567722	6596	41458
Number of reflections	79561
<I/σ(I)>	13.6	30.6	2.4
Completeness [%]	100.0	99.3	100
Redundancy	7.1	6.4	7.2
CC(1/2)	0.998	0.997	0.772

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION	8	291	Sitting drop