1KRL

Crystal Structure of Racemic DL-monellin in P-1

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU RU200
Temperature [K]	277
Detector technology	IMAGE PLATE
Collection date	1994-10-10
Detector	RIGAKU RAXIS IIC
Wavelength(s)	1.5418
Spacegroup name	P -1
Unit cell lengths	38.710, 49.070, 53.120
Unit cell angles	90.55, 94.33, 90.31

Refinement procedure

Resolution	6.000 - 1.900
R-factor	0.255 *
Rwork	0.249
R-free	0.29800 *
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	Single Chain Monellin
RMSD bond length	0.009 *
RMSD bond angle	1.760 *
Data scaling software	SCALEPACK
Phasing software	AMoRE
Refinement software	X-PLOR (3.1)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	30.000 *	1.830
High resolution limit [Å]	1.800	1.800
Rmerge	0.046	0.289
Number of reflections	31489 *
<I/σ(I)>		2.3
Completeness [%]	87.2	41.8
Redundancy		2

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	Vapor diffusion *	7.2	277	Phosphate buffer, PEG8000, pH 7.2, VAPOR DIFFUSION, HANGING DROP, temperature 4K

Crystallization Reagents in Literatures

ID	crystal ID	solution	reagent name	concentration (unit)	details
1	1	drop	synthetic L-monellin	2 (mg/ml)
2	1	drop	synthetic D-monellin	2 (mg/ml)
3	1	drop	sodium phosphate	10 (mM)	pH7.2
4	1	drop	PEG8000	14 (%(w/v))
5	1	reservoir	sodium phosphate	10 (mM)	pH7.2
6	1	reservoir	PEG8000	28 (%(w/v))