2OTZ

N-methylaniline in complex with T4 Lysozyme L99A

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU RU200
Temperature [K]	110
Detector technology	IMAGE PLATE
Collection date	2006-06-29
Detector	RIGAKU RAXIS IV
Wavelength(s)	1.5418
Spacegroup name	P 32 2 1
Unit cell lengths	59.897, 59.897, 96.088
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	51.850 - 2.070
R-factor	0.22
Rwork	0.219
R-free	0.25800
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	181l
RMSD bond length	0.007
RMSD bond angle	0.916
Data reduction software	DENZO
Data scaling software	SCALEPACK
Phasing software	REFMAC
Refinement software	REFMAC

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.000	2.140
High resolution limit [Å]	2.070	2.070
Rmerge	0.135	0.520
Number of reflections	12102
<I/σ(I)>	7.4
Completeness [%]	95.0	92.8
Redundancy	3.6	3.6

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7.1	277	2.2M sodium-potassium phosphate, 0.05M beta-mercaptoethanol, 0.05M 2-hydroxyethyldisulfide, pH 7.1, VAPOR DIFFUSION, HANGING DROP, temperature 277K