4W54

T4 Lysozyme L99A with Ethylbenzene Bound

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ALS BEAMLINE 8.3.1
Synchrotron site	ALS
Beamline	8.3.1
Temperature [K]	100
Detector technology	CCD
Collection date	2009-11-21
Detector	ADSC QUANTUM 315r
Wavelength(s)	1.116
Spacegroup name	P 32 2 1
Unit cell lengths	60.300, 60.300, 96.910
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	45.972 - 1.790
R-factor	0.1673
Rwork	0.165
R-free	0.19790
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	181l
RMSD bond length	0.006
RMSD bond angle	0.889
Data scaling software	XSCALE
Refinement software	PHENIX ((phenix.refine: 1.7.1_743))

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000		1.890
High resolution limit [Å]	1.650	10.000	1.790
Rmerge	0.081	0.032	0.465
Rmeas	0.086	0.035	0.493
Total number of observations	171130
Number of reflections	25135	139	2913
<I/σ(I)>	18.96	35.48	5.43
Completeness [%]	99.9	97.2	100
Redundancy	8.7

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7.5	277	20% (w/v) PEGF-4000, 10% 2-propanol, 0.1 M HEPES, 50 mM 2-mercaptoethanol, 50 mM 2-hydroxyethyl disulfide