1J3B

Crystal structure of ATP-dependent phosphoenolpyruvate carboxykinase from Thermus thermophilus HB8

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SPRING-8 BEAMLINE BL38B1
Synchrotron site	SPring-8
Beamline	BL38B1
Temperature [K]	100
Detector technology	CCD
Collection date	2002-10-02
Detector	ADSC QUANTUM 4
Wavelength(s)	1.00
Spacegroup name	P 21 21 21
Unit cell lengths	64.702, 129.910, 173.391
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	40.000 * - 2.000
R-factor	0.208
Rwork	0.207
R-free	0.23000 *
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1oen
RMSD bond length	0.010 *
RMSD bond angle	1.400 *
Data reduction software	HKL-2000
Data scaling software	SCALEPACK
Phasing software	AMoRE
Refinement software	CNS (1.1)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.000	2.070
High resolution limit [Å]	2.000	2.000
Rmerge	0.074	0.713
Total number of observations	726185 *
Number of reflections	99163
<I/σ(I)>	8	4.19
Completeness [%]	99.9	100
Redundancy	7.32	7.13

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	Batch method *	6.3	291	potassium phosphate, sodium phosphate, pH 6.3, MICROBATCH, temperature 291K

Crystallization Reagents in Literatures

ID	crystal ID	solution	reagent name	concentration (unit)	details
1	1	drop	protein	13.3 (mg/ml)
2	1	reservoir	potassium phosphate	1.3 (M)
3	1	reservoir	sodium phosphate	0.91 (M)	pH6.3