2RBO

2-nitrothiophene in complex with T4 lysozyme L99A/M102Q

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRL BEAMLINE BL9-1
Synchrotron site	SSRL
Beamline	BL9-1
Temperature [K]	110
Detector technology	CCD
Collection date	2006-12-06
Detector	ADSC QUANTUM 315
Wavelength(s)	0.979462
Spacegroup name	P 32 2 1
Unit cell lengths	60.107, 60.107, 96.715
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	52.060 - 1.290
R-factor	0.17433
Rwork	0.173
R-free	0.19319
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1lgu
RMSD bond length	0.007
RMSD bond angle	1.216
Data reduction software	DENZO
Data scaling software	SCALEPACK
Phasing software	REFMAC
Refinement software	REFMAC

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	52.060	1.340
High resolution limit [Å]	1.290	1.290
Rmerge	0.067	0.622
Number of reflections	51583
<I/σ(I)>	11.8
Completeness [%]	99.9	100
Redundancy	7.6	7.6

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