1JXM

CRYSTAL STRUCTURE OF THE GMP BOUND SH3-HOOK-GK FRAGMENT OF PSD-95

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRL BEAMLINE BL11-1
Synchrotron site	SSRL
Beamline	BL11-1
Temperature [K]	100
Detector technology	CCD
Collection date	2001-05-12
Detector	ADSC QUANTUM 4
Wavelength(s)	0.964818
Spacegroup name	P 41 21 2
Unit cell lengths	59.724, 59.724, 209.956
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	22.720 - 2.000
R-factor	0.237
Rwork	0.237
R-free	0.26000
Structure solution method	MAD
RMSD bond length	0.250
RMSD bond angle	5.100
Data reduction software	DENZO
Data scaling software	SCALEPACK
Phasing software	CNS (1.1)
Refinement software	CNS (1.1)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	22.720	2.030
High resolution limit [Å]	2.000	2.000
Rmerge	0.042 *	0.135 *
Number of reflections	26060 *
Completeness [%]	97.5 *	98.8
Redundancy	6.6	7

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7.7	4 *	2-methyl-2,4-pentanediol, HEPES buffer, guanidine, pH 7.7, VAPOR DIFFUSION, HANGING DROP, temperature 277.0K
1	VAPOR DIFFUSION, HANGING DROP	7.7	4 *	2-methyl-2,4-pentanediol, HEPES buffer, guanidine, pH 7.7, VAPOR DIFFUSION, HANGING DROP, temperature 277.0K

Crystallization Reagents in Literatures

ID	crystal ID	solution	reagent name	concentration (unit)	details
1	1	drop	protein	8 (mg/ml)
2	1	drop	GMP	5 (mM)
3	1	reservoir	HEPES	100 (mM)	pH7.7
4	1	reservoir	MPD	50 (%)
5	1	reservoir	guanidine	1 (mM)