4I7S

T4 Lysozyme L99A/M102H with 3-trifluoromethyl-5-methyl pyrazole 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	48.580, 75.590, 52.600
Unit cell angles	90.00, 93.13, 90.00

Refinement procedure

Resolution	48.508 - 1.690
R-factor	0.1699
Rwork	0.169
R-free	0.19570
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4e97
RMSD bond length	0.014
RMSD bond angle	1.397
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]	48.508	48.508	1.780
High resolution limit [Å]	1.690	5.310	1.690
Rmerge	0.056	0.019	0.326
Number of reflections	42023	1363	6046
<I/σ(I)>	14.04	39.29	3.02
Completeness [%]	98.8	96.3	99.4

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