1Q9B

CRYSTAL STRUCTURE ANALYSIS OF Hev b 6.02 (HEVEIN) AT 1.5 ANGSTROMS RESOLUTION

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRL BEAMLINE BL7-1
Synchrotron site	SSRL
Beamline	BL7-1
Temperature [K]	277
Detector technology	IMAGE PLATE
Collection date	1999-01-15
Detector	MARRESEARCH
Wavelength(s)	1.08
Spacegroup name	P 21 21 2
Unit cell lengths	31.810, 60.950, 22.510
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	9.500 - 1.500
R-factor	0.128
R-free	0.14500
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1hev
RMSD bond length	0.011
RMSD bond angle	0.030
Data reduction software	Agrovata
Data scaling software	SCALA
Phasing software	CNS
Refinement software	SHELXL-97

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	15.000	1.530
High resolution limit [Å]	1.500	1.500
Rmerge	0.050 *
Total number of observations	57822 *
Number of reflections	7113 *
<I/σ(I)>	6.7	12.3
Completeness [%]	95.5	97.2
Redundancy	4.7 *	4.6

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7.1	18 *	MPD, Tris-HCl, pH 7.10, VAPOR DIFFUSION, SITTING DROP, temperature 291K

Crystallization Reagents in Literatures

ID	crystal ID	solution	reagent name	concentration (unit)	details
1	1	reservoir	MPD	60 (%)
2	1	reservoir	Tris-HCl	40 (mM)	pH7.1