4WOG

Crystal Structure of Frutalin from Artocarpus incisa

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU MICROMAX-007 HF
Temperature [K]	100
Detector technology	IMAGE PLATE
Collection date	2014-10-06
Detector	RIGAKU RAXIS IV++
Wavelength(s)	1.5418
Spacegroup name	I 1 2 1
Unit cell lengths	76.170, 74.360, 118.986
Unit cell angles	90.00, 96.57, 90.00

Refinement procedure

Resolution	26.742 - 1.813
R-factor	0.163
Rwork	0.161
R-free	0.20260
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3p8s
RMSD bond length	0.007
RMSD bond angle	1.017
Data scaling software	d*TREK
Phasing software	PHASER
Refinement software	PHENIX

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	27.020	27.020	1.850
High resolution limit [Å]	1.810	9.060	1.810
Rmerge	0.087	0.042	0.456
Rpim	0.049	0.023	0.271
Total number of observations	240259	1936	12493
Number of reflections	59769
<I/σ(I)>	10.3	20.4	2.6
Completeness [%]	99.8	96.1	97
Redundancy	4	3.9	3.7
CC(1/2)	0.996	0.998	0.784

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	8.5	291	12.5% PEG 1000, 12.5% PEG 3350, 12.5% MPD, 30mM Ethylene Glycols, 100mM Bicine/Tris pH 8.5. (E12 Morpheus)