3O2W

Crystal structure of the 1E9 PheL89Ser/LeuH47Trp/MetH100bPhe Fab in complex with a 39A11 transition state analog

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)	1.059658
Spacegroup name	P 31 2 1
Unit cell lengths	128.203, 128.203, 92.144
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	50.000 - 2.550
R-factor	0.20907
Rwork	0.207
R-free	0.24825
Structure solution method	rigid body refinement
Starting model (for MR)	1E9 PheL89Ser/LeuH47Trp/MetH100bPhe Fab apo structure
RMSD bond length	0.019
RMSD bond angle	1.740
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	REFMAC
Refinement software	REFMAC

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.000	2.640
High resolution limit [Å]	2.550	2.550
Number of reflections	28353
<I/σ(I)>	14.6	1.7
Completeness [%]	98.6	99.9
Redundancy	4.1

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	8.5	293	2.25M ammoniumsulfate, 0.15M sodiumcitrate, 0.01% PEG20000, pH 8.5, VAPOR DIFFUSION, SITTING DROP, temperature 293K