1E6W

Rat brain 3-hydroxyacyl-CoA dehydrogenase binary complex with NADH and estradiol

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SRS BEAMLINE PX7.2
Synchrotron site	SRS
Beamline	PX7.2
Temperature [K]	100
Detector technology	IMAGE PLATE
Detector	MAR scanner 345 mm plate
Spacegroup name	P 1
Unit cell lengths	57.603, 67.426, 67.500
Unit cell angles	65.22, 73.27, 75.67

Refinement procedure

Resolution	30.000 - 1.700
R-factor	0.184 *
Rwork	0.184
R-free	0.22900
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2hsd
RMSD bond length	0.020
RMSD bond angle	0.040
Data reduction software	DENZO
Data scaling software	SCALEPACK
Phasing software	AMoRE
Refinement software	REFMAC

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	30.000	1.780
High resolution limit [Å]	1.700	1.700
Rmerge	0.050	0.258
Number of reflections	87776
<I/σ(I)>	18.2	2.8
Completeness [%]	94.4	90.4
Redundancy	2.7

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	Vapor diffusion, hanging drop *	7.5 *	18 *	PROT: 10MG/ML, 0.4 MM ACETOACETYL COA, 1 MM NADH, 10 MM HEP WELL: 28% PEG 4000, 0.2 M LI SO4, 0.1 M TRIS PH 8.5. 18 C

Crystallization Reagents in Literatures

ID	crystal ID	solution	reagent name	concentration (unit)	details
1	1	reservoir	PEG4000	30 (%(w/v))
2	1	reservoir		0.2 (M)
3	1	reservoir	Tris	0.1 (M)
4	1	drop	protein	5 (mg/ml)
5	1	drop	NADH	750 (M)
6	1	drop		50 (mM)
7	1	drop	HEPES	10 (mM)