1FMJ

CRYSTAL STRUCTURE OF MERCURY DERIVATIVE OF RETINOL DEHYDRATASE IN A COMPLEX WITH RETINOL AND PAP

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 14-BM-D
Synchrotron site	APS
Beamline	14-BM-D
Temperature [K]	103
Detector technology	CCD
Collection date	1999-12-10
Spacegroup name	P 1 21 1
Unit cell lengths	79.429, 66.183, 83.336
Unit cell angles	90.00, 108.89, 90.00

Refinement procedure

Resolution	30.000 - 2.000
Rwork	0.231
R-free	0.26400
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1fmj
RMSD bond length	0.006
RMSD bond angle	21.800 *
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	2.050
High resolution limit [Å]	2.000	2.000
Rmerge	0.084 *	0.227 *
Number of reflections	48540
<I/σ(I)>	19.5	6.58
Completeness [%]	88.1	84.6
Redundancy	2.95	2.34

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	6.6	284	Pakhomova, S., (2000) Acta Crystallogr.D56, 1641. *

Crystallization Reagents in Literatures

ID	crystal ID	solution	reagent name	concentration (unit)	details
1	1	drop	protein	20 (mg/ml)
2	1	reservoir	PEG3350	80 (%)
3	1	reservoir		50 (mM)
4	1	reservoir	HEPES	100 (mM)