1LO0

Catalytic Retro-Diels-Alderase Transition State Analogue Complex

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU RU300
Temperature [K]	110
Detector technology	IMAGE PLATE
Collection date	2000-01-01
Detector	RIGAKU RAXIS IV
Wavelength(s)	1.5418
Spacegroup name	P 1 21 1
Unit cell lengths	40.528, 140.095, 85.476
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	30.300 - 2.000
R-factor	0.206
Rwork	0.206
R-free	0.25600 *
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	28B4
RMSD bond length	0.008
RMSD bond angle	27.150 *
Data reduction software	MOSFLM
Data scaling software	SCALA
Phasing software	CNS
Refinement software	CNS

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	30.300	1.850
High resolution limit [Å]	1.770	1.770
Rmerge	0.051	0.136
Total number of observations	1025225 *
Number of reflections	74192 *
<I/σ(I)>	24.4	9.9
Completeness [%]	81.7 *	95.9 *

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	Vapor diffusion *	7.8 *	20 *	PEG, pH 7.0, VAPOR DIFFUSION, HANGING DROP, temperature 290K

Crystallization Reagents in Literatures

ID	crystal ID	solution	reagent name	concentration (unit)	details
1	1	drop	protein	16-20 (mg/ml)
2	1	drop	hapten	0.6 (mM)
3	1	drop	Tris-HCl	10 (mM)	pH7.8
4	1	reservoir	imidazole	0.05 (M)	pH7.0
5	1	reservoir	PEG3550	12-18 (%(w/v))