2P05

Structural Insights into the Evolution of a Non-Biological Protein

Experimental procedure

Experimental method	MAD
Source type	SYNCHROTRON
Source details	ALS BEAMLINE 5.0.2
Synchrotron site	ALS
Beamline	5.0.2
Temperature [K]	100
Detector technology	CCD
Collection date	2006-04-08
Detector	ADSC QUANTUM 315
Wavelength(s)	1.2830, 1.2834, 1.2398
Spacegroup name	P 32 2 1
Unit cell lengths	71.460, 71.460, 55.260
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	61.898 - 2.800
R-factor	0.241
Rwork	0.238
R-free	0.29600
Structure solution method	MAD
RMSD bond length	0.020
RMSD bond angle	2.139
Data reduction software	MOSFLM
Data scaling software	SCALA
Phasing software	SOLVE (2.10)
Refinement software	REFMAC

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	61.898	61.900	2.950
High resolution limit [Å]	2.800	8.850	2.800
Rmerge	0.099	0.031	0.442
Total number of observations		632	2817
Number of reflections	4235
<I/σ(I)>	6.6	20.3	1.6
Completeness [%]	100.0	99.9	100
Redundancy	4.5	4	4.7

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION	8.5	298	250 mM sodium citrate, 100 mM sodium phosphate, 10 mM ATP, 300 mM sodium chloride, and 0.4-0.8% x/v polyethylene glycol 400, pH 8.5, VAPOR DIFFUSION, temperature 298K
1	VAPOR DIFFUSION	8.5	298	250 mM sodium citrate, 100 mM sodium phosphate, 10 mM ATP, 300 mM sodium chloride, and 0.4-0.8% x/v polyethylene glycol 400, pH 8.5, VAPOR DIFFUSION, temperature 298K
1	VAPOR DIFFUSION	8.5	298	250 mM sodium citrate, 100 mM sodium phosphate, 10 mM ATP, 300 mM sodium chloride, and 0.4-0.8% x/v polyethylene glycol 400, pH 8.5, VAPOR DIFFUSION, temperature 298K