4I7R

T4 Lysozyme L99A/M102H with 2-(pyrazolo-1-yl) ethanol 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	2010-12-09
Detector	ADSC QUANTUM 315r
Wavelength(s)	1.116
Spacegroup name	P 1 21 1
Unit cell lengths	48.590, 75.370, 52.630
Unit cell angles	90.00, 93.25, 90.00

Refinement procedure

Resolution	48.512 - 1.520
R-factor	0.1704
Rwork	0.170
R-free	0.19030
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4e97
RMSD bond length	0.010
RMSD bond angle	1.272
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]	48.512	48.512	1.600
High resolution limit [Å]	1.520	4.810	1.520
Rmerge	0.043	0.014	0.335
Number of reflections	54399	1592	8056
<I/σ(I)>	17.29	60.48	3
Completeness [%]	93.4	83.7	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