1P62

Structure of human dCK complexed with gemcitabine and ADP-MG

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 22-ID
Synchrotron site	APS
Beamline	22-ID
Temperature [K]	110
Detector technology	CCD
Collection date	2002-11-26
Detector	MARRESEARCH
Wavelength(s)	1.0000
Spacegroup name	P 43 21 2
Unit cell lengths	81.200, 81.200, 94.600
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	20.000 - 1.900
R-factor	0.18171
Rwork	0.179
R-free	0.20700 *
Structure solution method	MAD
RMSD bond length	0.021
RMSD bond angle	1.966 *
Data scaling software	XDS
Phasing software	SOLVE
Refinement software	REFMAC (5.1.24)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	30.000	1.950
High resolution limit [Å]	1.900	1.900
Rmerge	0.054 *	0.533 *
Total number of observations	326066 *
Number of reflections	27499 *
<I/σ(I)>	24.2	4.7
Completeness [%]	99.5 *	99.4 *
Redundancy	11.9

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7.5 *	20 *	20%(w/v)PEG1K, 100mM magnesium acetate, 100mM TRIS, 5mM gemcitabine, 5mM ADP, 5mM MgCl2, 5mM DTT, pH 9.0, VAPOR DIFFUSION, HANGING DROP, temperature 298K

Crystallization Reagents in Literatures

ID	crystal ID	solution	reagent name	concentration (unit)	details
1	1	drop	enzyme	12 (mg/ml)
2	1	drop		5 (mM)
3	1	drop	HEPES	20 (mM)	pH7.5
4	1	drop	dithiothreitol	5 (mM)
5	1	drop	gemcitabine	100000 (nM)
6	1	reservoir	trisodium citrate dihydrate	0.95-1.0 (M)
7	1	reservoir	HEPES	100 (mM)	pH7.5