1NLI

Complex of [E160A-E189A] trichosanthin and adenine

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU RU300
Temperature [K]	100
Detector technology	IMAGE PLATE
Collection date	2001-10-03
Detector	MARRESEARCH
Spacegroup name	P 21 21 21
Unit cell lengths	37.928, 75.299, 78.650
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	54.400 * - 1.930
R-factor	0.16011
Rwork	0.158
R-free	0.20800 *
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1qd2
RMSD bond length	0.002 *
RMSD bond angle	1.775
Data reduction software	MOSFLM
Data scaling software	CCP4 ((TRUNCATE))
Phasing software	AMoRE
Refinement software	REFMAC

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	54.400 *	2.030
High resolution limit [Å]	1.930	1.930
Rmerge	0.065 *	0.155
Number of reflections	17397 *
<I/σ(I)>	9.2	5.4
Completeness [%]	99.3	95.9 *
Redundancy	3.7	3.6

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	6 *	16 *	Tris-HCl, PEG4000, magnesium chloride, adenine hemisulfate, pH 6.5, VAPOR DIFFUSION, HANGING DROP, temperature 289K

Crystallization Reagents in Literatures

ID	crystal ID	solution	reagent name	concentration (unit)	details
1	1	drop		85 (mM)
2	1	drop	potassium phosphate	20 (mM)	pH6.0
3	1	drop	protein	20 (mg/ml)
4	1	reservoir	Tris-HCl	0.1 (M)	pH6.5
5	1	reservoir	PEG4000	20 (%)
6	1	reservoir		0.1 (M)
7	1	reservoir	adenine hemisulfate	2.7 (mM)