1J2L

Crystal structure of the disintegrin, trimestatin

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	PHOTON FACTORY BEAMLINE BL-6A
Synchrotron site	Photon Factory
Beamline	BL-6A
Temperature [K]	100
Detector technology	CCD
Collection date	2001-05-11
Detector	ADSC QUANTUM 4
Wavelength(s)	1.00
Spacegroup name	C 1 2 1
Unit cell lengths	47.546, 48.119, 37.667
Unit cell angles	90.00, 126.80, 90.00

Refinement procedure

Resolution	30.000 * - 1.700
R-factor	0.187
Rwork	0.187
R-free	0.22900 *
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1fvl
RMSD bond length	0.004
RMSD bond angle	24.200 *
Data reduction software	MOSFLM
Data scaling software	CCP4 ((SCALA))
Phasing software	AMoRE
Refinement software	CNS (1.0)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	30.000	1.790
High resolution limit [Å]	1.700	1.700
Rmerge	0.056 *	0.242 *
Total number of observations	52379 *
Number of reflections	7539 *	1092 *
<I/σ(I)>	8.4	2.9
Completeness [%]	99.9	99.9
Redundancy	6.9	6.9

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	Microdialysis *	7	293	PEG 8000, ammonium sulfate, pH 7.0, VAPOR DIFFUSION, temperature 293K

Crystallization Reagents in Literatures

ID	crystal ID	solution	reagent name	concentration (unit)	details
1	1	1	protein	30.0 (mg/ml)
2	1	2	PEG8000	30 (%(w/v))
3	1	2	ammonium sulfate	0.1 (M)