4KGF

Crystal structure of near-infrared fluorescent protein with an extended stokes shift, ph 8.0

Experimental procedure

Experimental method	SAD
Source type	SYNCHROTRON
Source details	NSLS BEAMLINE X29A
Synchrotron site	NSLS
Beamline	X29A
Temperature [K]	100
Detector technology	CCD
Collection date	2009-09-22
Detector	ADSC QUANTUM 315
Spacegroup name	P 61 2 2
Unit cell lengths	105.893, 105.893, 217.982
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	46.850 - 2.300
R-factor	0.1932
Rwork	0.191
R-free	0.23340
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4kge
RMSD bond length	0.009
RMSD bond angle	1.656
Data reduction software	HKL-2000
Data scaling software	SCALEPACK
Phasing software	PHASER
Refinement software	REFMAC (5.7.0029)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	2.270
High resolution limit [Å]	2.230	6.050	2.230
Rmerge	0.074	0.034	0.921
Number of reflections	35919
<I/σ(I)>	11.3
Completeness [%]	99.2	99	86.2
Redundancy	15.5	13.8	14.1

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	8	298	0.1M Na-acetate, pH 4.5, 3.0M NaCl. Then Solution slowly replaced with 0.1M Tris-HCl, pH 8.0, 3.0M NaCl 8-10 min, color change (darker), VAPOR DIFFUSION, HANGING DROP, temperature 298K