1FDW

HUMAN 17-BETA-HYDROXYSTEROID-DEHYDROGENASE TYPE 1 MUTANT H221Q COMPLEXED WITH ESTRADIOL

Experimental procedure

Source type	ROTATING ANODE
Source details	RIGAKU RUH2R
Temperature [K]	300
Detector technology	AREA DETECTOR
Collection date	1994-04
Detector	SIEMENS-NICOLET X100
Spacegroup name	C 1 2 1
Unit cell lengths	123.670, 45.490, 61.630
Unit cell angles	90.00, 98.21, 90.00

Refinement procedure

Resolution	10.000 - 2.700
R-factor	0.178 *
Rwork	0.178
R-free	0.26300
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1fdt
RMSD bond length	0.012
RMSD bond angle	0.031
Data reduction software	XENGEN
Phasing software	AMoRE
Refinement software	REFMAC

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	35.800	2.830
High resolution limit [Å]	2.700	2.700
Rmerge	0.071 *
Number of reflections	6352
Completeness [%]	65.2
Redundancy	2.54

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	unknown *	7.5 *		PROTEIN WAS CRYSTALLIZED FROM PEG 4000 30%, 100 MM HEPES BUFFER PH 7.0, 100 MM MGCL2, 0.5 MM ESTRADIOL, PROPANE DIOL 2-4%

Crystallization Reagents in Literatures

ID	crystal ID	solution	reagent name	concentration (unit)	details
1	1	1	enzyme	5 (mg/ml)
10	1	2	ammonium sulfate	2-2.4 (M)
2	1	1	EDTA	1 (mM)
3	1	1	dithiothreitol	0.2 (mM)
4	1	1	glycerol	20 (%)
5	1	1	beta-octylglucoside	2 (mM)
6	1	2	sodium phosphate	100 (mM)
7	1	2	NAD(P)+	1 (mM)
8	1	2		100 (mM)
9	1	2	decyl-beta-D-maltoside	2.2-4.4 (mM)	or 9-18mM octyl-beta-D-thioglucopyranoside