4W56

T4 Lysozyme L99A with sec-Butylbenzene 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	2009-07-23
Detector	ADSC QUANTUM 315r
Wavelength(s)	1.116
Spacegroup name	P 32 2 1
Unit cell lengths	60.360, 60.360, 96.820
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	45.997 - 1.630
R-factor	0.1716
Rwork	0.171
R-free	0.18770
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	181l
RMSD bond length	0.007
RMSD bond angle	0.993
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		1.730
High resolution limit [Å]	1.630	10.000	1.630
Rmerge	0.065	0.027	0.477
Rmeas	0.069	0.030	0.506
Total number of observations	226096
Number of reflections	30214	129	4174
<I/σ(I)>	22.09	44.38	5.34
Completeness [%]	99.9	89.6	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