4W52

T4 Lysozyme L99A 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	2010-04-09
Detector	ADSC QUANTUM 315r
Wavelength(s)	1.116
Spacegroup name	P 32 2 1
Unit cell lengths	60.350, 60.350, 96.610
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	45.969 - 1.500
R-factor	0.1661
Rwork	0.165
R-free	0.18170
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	181l
RMSD bond length	0.012
RMSD bond angle	1.436
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		1.600
High resolution limit [Å]	1.500	10.000	1.500
Rmerge	0.065	0.025	0.493
Rmeas	0.068	0.027	0.519
Total number of observations	349435
Number of reflections	36781	136	5758
<I/σ(I)>	23.73	55.12	5.33
Completeness [%]	100.0	95.8	100
Redundancy	10.5

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