4W58

T4 Lysozyme L99A with n-Pentylbenzene 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	2009-06-30
Detector	ADSC QUANTUM 315r
Wavelength(s)	1.116
Spacegroup name	P 32 2 1
Unit cell lengths	60.690, 60.690, 97.140
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	46.226 - 1.800
R-factor	0.1624
Rwork	0.161
R-free	0.18430
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	181l
RMSD bond length	0.016
RMSD bond angle	1.489
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		1.910
High resolution limit [Å]	1.800	5.080	1.800
Rmerge	0.084	0.034	0.481
Rmeas	0.089	0.037	0.510
Total number of observations	176887
Number of reflections	23258	973	3186
<I/σ(I)>	20.5	43.46	5.86
Completeness [%]	100.0	99.8	100
Redundancy	9

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