1Q6Q

Structure of 3-keto-L-gulonate 6-phosphate decarboxylase with bound xylitol 5-phosphate

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 14-BM-C
Synchrotron site	APS
Beamline	14-BM-C
Temperature [K]	100
Detector technology	CCD
Collection date	2003-04-03
Detector	ADSC QUANTUM 4
Wavelength(s)	0.987
Spacegroup name	C 1 2 1
Unit cell lengths	123.182, 41.727, 92.125
Unit cell angles	90.00, 95.87, 90.00

Refinement procedure

Resolution	30.000 * - 1.690 *
R-factor	0.1735
Rwork	0.172
R-free	0.20600 *
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.020
RMSD bond angle	1.700 *
Data reduction software	DENZO
Data scaling software	SCALEPACK
Phasing software	CNS
Refinement software	REFMAC (5.1.19)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	100.000	1.750
High resolution limit [Å]	1.690 *	1.690 *
Rmerge	0.060 *	0.227 *
Total number of observations	526555 *
Number of reflections	49731 *
<I/σ(I)>	27.8	5.8
Completeness [%]	95.4	82.8

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	Batch method *	7	298	15% MePEG 2000, 50 mM BTP pH 7.0, 5 mM MgCl2, microbatch, temperature 298K

Crystallization Reagents in Literatures

ID	crystal ID	solution	reagent name	concentration (unit)	details
1	1	1	HEPES	50 (mM)	pH7.5
2	1	1		5 (mM)
3	1	1		100 (mM)
4	1	1	protein	15 (mg/ml)
5	1	1	BTP	100 (mM)	pH7.0
6	1	1		5 (mM)
7	1	1	PEG5000 ME	16 (%)