2HP4

Computational design and crystal structure of an enhanced affinity mutant human CD8-alpha-alpha co-receptor

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SRS BEAMLINE PX14.2
Synchrotron site	SRS
Beamline	PX14.2
Temperature [K]	100
Detector technology	CCD
Collection date	2003-10-21
Detector	ADSC QUANTUM 4
Spacegroup name	P 64
Unit cell lengths	99.723, 99.723, 55.806
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	29.185 - 2.100
R-factor	0.18464
Rwork	0.182
R-free	0.23316
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1cd8
RMSD bond length	0.015
RMSD bond angle	1.253
Data reduction software	MOSFLM
Data scaling software	SCALA (CCP4_3.2.5)
Phasing software	MOLREP
Refinement software	REFMAC (5.2.0005)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	29.185	2.210
High resolution limit [Å]	2.100	2.100
Rmerge	0.149	0.620
Number of reflections	19090
<I/σ(I)>	8.95	2.04
Completeness [%]	98.5	94.84
Redundancy	4.17	3.27

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION	6.5	291	25.5% PEG 8000, 0.085M Sodium Cacodylate, 0.17M Ammonium Sulphate, 15% Glycerol, 3% Ethylene Glycol, pH 6.50, VAPOR DIFFUSION, temperature 291K