3HTD

(Z)-Thiophene-2-carboxaldoxime in complex with T4 lysozyme L99A/M102Q

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]	296
Detector technology	CCD
Collection date	2007-09-08
Detector	ADSC QUANTUM 315r
Wavelength(s)	1.11589
Spacegroup name	P 32 2 1
Unit cell lengths	60.260, 60.260, 96.940
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	28.770 - 1.400
R-factor	0.168
Rwork	0.167
R-free	0.19000
Structure solution method	REFMAC
Starting model (for MR)	1lgu
RMSD bond length	0.007
RMSD bond angle	1.246
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	REFMAC
Refinement software	REFMAC (5.2.0019)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	30.000	1.480
High resolution limit [Å]	1.400	1.400
Rmerge	0.087	0.576
Number of reflections	40713	6131
<I/σ(I)>	11.36	2.7
Completeness [%]	99.8	99.7
Redundancy	6.66	6.22

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	6.5	277	2.2M sodium-potassium phosphate, 0.05M beta-mercaptoethanol, 0.05M 2-hydroxyethyldisulfide, pH 6.5, vapor diffusion, hanging drop, temperature 277K