3GUJ

T4 lysozyme M102E/L99A mutant with buried charge in apolar cavity--Benzene binding

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ALS BEAMLINE 8.2.2
Synchrotron site	ALS
Beamline	8.2.2
Temperature [K]	100
Detector technology	CCD
Collection date	2007-10-07
Detector	ADSC QUANTUM 315
Wavelength(s)	1.000
Spacegroup name	P 41 21 2
Unit cell lengths	48.814, 48.814, 128.369
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	45.640 - 1.600
R-factor	0.20425
Rwork	0.202
R-free	0.23884
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3gui
RMSD bond length	0.011
RMSD bond angle	1.152
Refinement software	REFMAC (5.2.0019)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	45.644	1.660
High resolution limit [Å]	1.600	1.600
Rmerge	0.065	0.398
Number of reflections	19653
<I/σ(I)>	19.1	3.9
Completeness [%]	92.5	96.2
Redundancy	6	6.2

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	8	277	30% PEG 8000, 0.2M ammounium sulfate, 0.1M Tris, pH 8.0, VAPOR DIFFUSION, SITTING DROP, temperature 277K