1BJP

CRYSTAL STRUCTURE OF 4-OXALOCROTONATE TAUTOMERASE INACTIVATED BY 2-OXO-3-PENTYNOATE AT 2.4 ANGSTROMS RESOLUTION

Experimental procedure

Source type	ROTATING ANODE
Source details	RIGAKU RUH2R
Temperature [K]	298
Detector technology	IMAGE PLATE
Collection date	1997-04
Detector	RIGAKU RAXIS IV
Spacegroup name	H 3 2
Unit cell lengths	78.700, 78.700, 314.600
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	24.000 - 2.400
R-factor	0.206
Rwork	0.206
R-free	0.24400
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2.3 ANGSTROM RESOLUTION STRUCTURE OF NATIVE 4-OXALOCROTONATE TAUTOMERASE FROM PSEUDOMONAS PUTIDA MT-2
RMSD bond length	0.017
RMSD bond angle	26.600 *
Data reduction software	DENZO
Data scaling software	SCALEPACK
Phasing software	X-PLOR (3.851)
Refinement software	X-PLOR (3.851)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	24.000	2.490
High resolution limit [Å]	2.400	2.400
Rmerge	0.156 *
Total number of observations	248309 *
Number of reflections	15183
<I/σ(I)>	12	6.8
Completeness [%]	100.0	100
Redundancy	9.4	7.1

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	Vapor diffusion, sitting drop *	7.4 *	4 *	5 microlitter of drop solution was mixed with 5 microlitter precipitant *

Crystallization Reagents in Literatures

ID	crystal ID	solution	reagent name	concentration (unit)	details
1	1	drop	protein	25 (mg/ml)
2	1	drop	sodium phosphate	50 (mM)
3	1	reservoir	PEG8000	14 (%)	precipitant
4	1	reservoir	sodium phosphate	50 (mM)	precipitant