1I06

CRYSTAL STRUCTURE OF MOUSE MAJOR URINARY PROTEIN (MUP-I) COMPLEXED WITH SEC-BUTYL-THIAZOLINE

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU RU200
Temperature [K]	298
Detector technology	IMAGE PLATE
Collection date	1999-06-21
Detector	RIGAKU RAXIS IIC
Wavelength(s)	1.54
Spacegroup name	P 43 21 2
Unit cell lengths	57.033, 57.033, 108.976
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	30.000 - 1.900
R-factor	0.217
Rwork	0.217
R-free	0.24700
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1mup
RMSD bond length	0.008
RMSD bond angle	1.684
Data reduction software	DENZO
Data scaling software	SCALEPACK
Phasing software	CNS
Refinement software	CNS

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	30.000	1.970
High resolution limit [Å]	1.900	1.900
Rmerge	0.068	0.376
Total number of observations	62479 *
Number of reflections	14794
<I/σ(I)>	15.3
Completeness [%]	99.6	98.6
Redundancy	4.2	4.2

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	Vapor diffusion *	5 *	4 *	200 mM maleate/HCl, 100 mM cadmium chloride, pH 5.8, VAPOR DIFFUSION, HANGING DROP, temperature 298K

Crystallization Reagents in Literatures

ID	crystal ID	solution	reagent name	concentration (unit)	details
1	1	reservoir	malate	200 (mM)
2	1	reservoir		100 (mM)