1JN6

Crystal Structure of Fab-Estradiol Complexes

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Temperature [K]	298
Detector technology	IMAGE PLATE
Collection date	1998-07-01
Detector	MARRESEARCH
Wavelength(s)	1.54
Spacegroup name	P 21 21 21
Unit cell lengths	49.881, 73.119, 142.604
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	20.000 - 2.700
R-factor	0.24
Rwork	0.223
R-free	0.30500
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	: 1mfc & 1gig
RMSD bond length	0.009
RMSD bond angle	1.650
Data reduction software	DENZO
Data scaling software	SCALEPACK
Phasing software	AMoRE
Refinement software	X-PLOR (3.1)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	20.000	2.800
High resolution limit [Å]	2.700	2.700
Rmerge	0.095 *	0.346 *
Total number of observations	149861 *
Number of reflections	13479
<I/σ(I)>	10.2	2.1
Completeness [%]	90.3	81.3
Redundancy	11.1

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	Vapor diffusion *	7	298	MPEG 550, Imidazole Malate, pH 7.0, VAPOR DIFFUSION, SITTING DROP, temperature 298K

Crystallization Reagents in Literatures

ID	crystal ID	solution	reagent name	concentration (unit)	details
1	1	drop	protein	5-15 (mg/ml)
2	1	reservoir	PEG550 MME	22.5 (%(w/w))
3	1	reservoir	imidazole-malate	200 (mM)	pH7.0
4	1	reservoir	Fab'	10 (mg/ml)