4WDU

17beta-HSD5 in complex with 4-chloro-N-(4-chlorobenzyl)-5-nitro-1H-pyrazole-3-carboxamide

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	55.422, 62.297, 95.997
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	38.020 - 1.700
R-factor	0.19882
Rwork	0.197
R-free	0.23115
RMSD bond length	0.021
RMSD bond angle	2.186
Refinement software	REFMAC (5.7.0029)

Data quality characteristics

	Overall
Low resolution limit [Å]	50.000
High resolution limit [Å]	1.700
Number of reflections	31183
<I/σ(I)>	9.6
Completeness [%]	83.4
Redundancy	4.3

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