1J3R

Crystal structure of Thermococcus litoralis phosphogrucose isomerase complexed with gluconate-6-phosphate

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU ULTRAX 18
Temperature [K]	100
Detector technology	IMAGE PLATE
Collection date	2002-05-30
Detector	RIGAKU RAXIS IV
Wavelength(s)	1.5418
Spacegroup name	P 21 21 21
Unit cell lengths	40.670, 80.230, 130.040
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	40.110 - 2.180
R-factor	0.218
Rwork	0.218
R-free	0.26300
Structure solution method	FOURIER SYNTHESIS
Starting model (for MR)	1j3p
RMSD bond length	0.006
RMSD bond angle	1.400
Phasing software	CNS
Refinement software	CNS (1.1)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	40.120	2.260
High resolution limit [Å]	2.180	2.180
Rmerge	0.089	0.207
Number of reflections	22995
<I/σ(I)>	6.8	3.1
Completeness [%]	97.2	97.2
Redundancy	7.12	7.06

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	4	278	PEG 8000, potassium phosphate, gluconate 6-phosphate, pH 4.0, VAPOR DIFFUSION, SITTING DROP, temperature 278K