4I7J

T4 Lysozyme L99A/M102H with benzene 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	2010-10-20
Detector	ADSC QUANTUM 315r
Wavelength(s)	1.116
Spacegroup name	P 1 21 1
Unit cell lengths	48.390, 75.580, 52.600
Unit cell angles	90.00, 93.28, 90.00

Refinement procedure

Resolution	48.311 - 1.670
R-factor	0.2062
Rwork	0.205
R-free	0.23930
Structure solution method	PHENIX
Starting model (for MR)	4e97
RMSD bond length	0.012
RMSD bond angle	1.355
Data scaling software	XSCALE
Phasing software	PHENIX
Refinement software	PHENIX (1.7.1_743)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	48.311	48.310	1.760
High resolution limit [Å]	1.670	10.000	1.670
Rmerge	0.061	0.018	0.318
Number of reflections	40938	182	6185
<I/σ(I)>	12.71	37.98	3.06
Completeness [%]	93.3	82.7	97.2

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	4.5	277	0.1 M sodium acetate, pH 4.5, 30% (w/v) PEG-6000, 0.3 M LiSO4, 3% (w/v) TMAO, 50 mM 2-mercaptoethanol, 50 mM 2-hydroxyethyl disulfide, vapor diffusion, hanging drop, temperature 277K