2O5Z

Crystal structure of the 1E9 LeuH47Trp/ArgH100Trp Fab 5-beta-androstane-3,17-dione complex

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ALS BEAMLINE 8.2.1
Synchrotron site	ALS
Beamline	8.2.1
Temperature [K]	100
Detector technology	CCD
Collection date	2005-09-21
Detector	ADSC QUANTUM 210
Wavelength(s)	1.05966
Spacegroup name	P 31 2 1
Unit cell lengths	127.328, 127.328, 91.963
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	50.000 - 2.400
R-factor	0.17374
Rwork	0.171
R-free	0.21630
Structure solution method	rigid body refinement
RMSD bond length	0.015
RMSD bond angle	1.574
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	REFMAC (5.2.0019)
Refinement software	REFMAC (5.2.0019)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.000	2.490
High resolution limit [Å]	2.400	2.400
Rmerge	0.085	0.529
Number of reflections	33845
<I/σ(I)>	14.3	2.7
Completeness [%]	99.9	99.9
Redundancy	4.3	4.3

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	5.5	295	2.0 M ammonium sulfate, 0.15 M sodium citrate, 0.01% PEG 20000, pH 5.5, VAPOR DIFFUSION, SITTING DROP, temperature 295.0K