5YT1

Crystal structrure of near infrared fluoresecent protein mNeptune684

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRF BEAMLINE BL18U1
Synchrotron site	SSRF
Beamline	BL18U1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2016-01-17
Detector	DECTRIS PILATUS3 6M
Wavelength(s)	0.9777
Spacegroup name	P 1 21 1
Unit cell lengths	63.643, 116.878, 63.721
Unit cell angles	90.00, 106.65, 90.00

Refinement procedure

Resolution	46.802 - 2.000
R-factor	0.1976
Rwork	0.197
R-free	0.22140
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3ip2
RMSD bond length	0.005
RMSD bond angle	1.014
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	PHASER
Refinement software	PHENIX ((1.11.1_2575: ???))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	46.810	2.050
High resolution limit [Å]	2.000	2.000
Rmerge	0.135	0.557
Rmeas	0.136	0.607
Number of reflections	60120	4482
<I/σ(I)>	10.41
Completeness [%]	99.8	99.7
Redundancy	6.7	6.4
CC(1/2)	0.995	0.691

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7.9	289	20 mM Tris, NaCl 100 mM, pH 7.9, 0.2 M Lithium Chloride, 20% w/v Polyethylene Glycol 3350