4XVE

17beta-HSD5 in complex with 3-pentyl-2-[(pyridin-2-ylmethyl)sulfanyl]-7-(pyrrolidin-1-ylcarbonyl)quinazolin-4(3H)-one

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	PHOTON FACTORY BEAMLINE AR-NW12A
Synchrotron site	Photon Factory
Beamline	AR-NW12A
Temperature [K]	90
Detector technology	CCD
Collection date	2005-11-24
Detector	ADSC QUANTUM 210
Wavelength(s)	1.0
Spacegroup name	P 21 21 21
Unit cell lengths	55.269, 62.554, 95.655
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	41.420 - 1.550
R-factor	0.18039
Rwork	0.179
R-free	0.20308
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1s1p
RMSD bond length	0.026
RMSD bond angle	2.575
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	AMoRE
Refinement software	REFMAC (5.8.0049)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.000	1.610
High resolution limit [Å]	1.550	1.550
Rmerge		0.454
Number of reflections	46111
<I/σ(I)>	8.1	2.1
Completeness [%]	99.4	97.4
Redundancy	3.5

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	5.5	298	0.1 M sodium citrate, 0.4 M ammonium acetate, 2.5% (v/v) 2-methyl-2,4-pentanediol, 22-30% (w/v) PEG4000