1K27

Crystal Structure of 5'-Deoxy-5'-Methylthioadenosine Phosphorylase in Complex with a Transition State Analogue

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	NSLS BEAMLINE X9B
Synchrotron site	NSLS
Beamline	X9B
Temperature [K]	100
Detector technology	CCD
Collection date	2001-03-27
Detector	ADSC QUANTUM 4
Wavelength(s)	0.98
Spacegroup name	P 3 2 1
Unit cell lengths	122.231, 122.231, 44.743
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	20.000 - 1.950
R-factor	0.183
Rwork	0.180
R-free	0.20700
Structure solution method	FOURIER SYNTHESIS
Starting model (for MR)	1cg6
RMSD bond length	0.005
RMSD bond angle	1.300 *
Data reduction software	DENZO
Data scaling software	SCALEPACK
Phasing software	CNS
Refinement software	CNS

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	20.000	2.020
High resolution limit [Å]	1.950	1.950
Rmerge	0.064 *	0.386 *
Total number of observations	167189 *
Number of reflections	28021
<I/σ(I)>	14.6	3.6
Completeness [%]	99.5	100
Redundancy	6	5.8

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	8	18 *	PEG 6000, Spermidine, Tris, pH 8.0, VAPOR DIFFUSION, HANGING DROP, temperature 298K

Crystallization Reagents in Literatures

ID	crystal ID	solution	reagent name	concentration (unit)	details
1	1	drop	protein	15 (mg/ml)
2	1	drop	spermidine	100 (mM)
3	1	reservoir	Tris	100 (mM)	pH8.0
4	1	reservoir	PEG6000	20 (%)