4X44

Crystal Structure of Mutant R89Q of human Adenine phosphoribosyltransferase

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	LNLS BEAMLINE D03B-MX1
Synchrotron site	LNLS
Beamline	D03B-MX1
Temperature [K]	100
Detector technology	CCD
Collection date	2008-01-08
Detector	MAR CCD 165 mm
Wavelength(s)	1.458
Spacegroup name	P 43 21 2
Unit cell lengths	59.493, 59.493, 109.772
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	52.305 - 2.054
R-factor	0.1716
Rwork	0.170
R-free	0.20330
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.002
RMSD bond angle	0.661
Data reduction software	MOSFLM
Data scaling software	SCALA (3.2.25)
Phasing software	MOLREP
Refinement software	PHENIX

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	52.305	54.886	2.160
High resolution limit [Å]	2.053	6.480	2.053
Rmerge	0.137	0.046	0.478
Rmeas	0.149
Rpim	0.058	0.021	0.200
Total number of observations	85146	2788	11962
Number of reflections	12943
<I/σ(I)>	12.9	32.7	3.7
Completeness [%]	100.0	99.8	100
Redundancy	6.6	5.6	6.6

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	8.5	291	25.5% PEG 4000, 85mM Tris pH 8.5, 170mM Sodium acetate, 15% Glycerol