4UIA

Crystal structure of 3a in complex with tafCPB

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ESRF BEAMLINE ID14-1
Synchrotron site	ESRF
Beamline	ID14-1
Temperature [K]	100
Detector technology	CCD
Collection date	2007-01-29
Detector	ADSC CCD
Spacegroup name	P 41 21 2
Unit cell lengths	83.673, 83.673, 97.035
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	63.370 - 2.180
R-factor	0.2189
Rwork	0.216
R-free	0.25140
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	PREVIOUSLY SOLVED IN-HOUSE STRUCTURE
RMSD bond length	0.008
RMSD bond angle	0.920
Data reduction software	XDS
Data scaling software	XSCALE
Refinement software	BUSTER (2.11.5)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	83.740	2.250
High resolution limit [Å]	2.180	2.180
Rmerge	0.170	0.460
Number of reflections	18470
<I/σ(I)>	7.9	3.3
Completeness [%]	99.3	98.3
Redundancy	4.5	4.4

Crystallization Conditions

crystal ID	method	pH	temperature	details
1		7.5		THE PURIFIED PROTEIN WAS DISSOLVED IN 50 MM TRIS-HCL, PH 7.5 AND CONCENTRATED TO 11 MG/ML. 1 UL OF PROTEIN SOLUTION WAS EQUILIBRATED AGAINST 1 UL OF RESERVOIR SOLUTIONS CONTAINING 16-20% PEG3350, 100 MM MES PH 5.5 AND 50 MM ZNACETATE.