4EKR

T4 Lysozyme L99A/M102H with 2-Cyanophenol 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	2010-11-22
Detector	ADSC QUANTUM 315r
Wavelength(s)	1.116
Spacegroup name	P 1 21 1
Unit cell lengths	48.170, 75.630, 52.800
Unit cell angles	90.00, 93.21, 90.00

Refinement procedure

Resolution	48.095 - 1.490
R-factor	0.1828
Rwork	0.182
R-free	0.20580
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4e97
RMSD bond length	0.014
RMSD bond angle	1.492
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	PHENIX (1.7.1_743)
Refinement software	PHENIX (1.7.1_743)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	1.570
High resolution limit [Å]	1.490	4.710	1.490
Rmerge	0.046	0.018	0.332
Number of reflections	57470	1648	8557
<I/σ(I)>	15.12	46.42	3.06
Completeness [%]	93.1	82	95.8

Crystallization Conditions

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