2O5X

Crystal structure of 1E9 LeuH47Trp/ArgH100Trp, an engineered Diels-Alderase Fab with nM steroid-binding affinity

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	2004-11-10
Detector	ADSC QUANTUM 210
Wavelength(s)	0.99996
Spacegroup name	P 31 2 1
Unit cell lengths	127.573, 127.573, 91.928
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	50.000 - 2.050
R-factor	0.17945
Rwork	0.178
R-free	0.20399
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1c1e
RMSD bond length	0.017
RMSD bond angle	1.674
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	PHASER
Refinement software	REFMAC (5.2.0019)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.000	2.290
High resolution limit [Å]	2.050	2.050
Rmerge	0.082	0.525
Number of reflections	54536
<I/σ(I)>	15.6	2.4
Completeness [%]	99.6	100
Redundancy	4.1	3.9

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	5.5	295	1.5 M ammonium sulfate, 0.15 M sodium citrate, 0.01% PEG 20000, pH 5.5, VAPOR DIFFUSION, SITTING DROP, temperature 295.0K