4XBS

2-deoxyribose-5-phosphate aldolase mutant - E78K

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU MICROMAX-007 HF
Temperature [K]	100
Detector technology	IMAGE PLATE
Collection date	2014-06-06
Detector	RIGAKU RAXIS IV++
Wavelength(s)	1.5418
Spacegroup name	P 41 21 2
Unit cell lengths	97.031, 97.031, 118.452
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	36.572 - 2.170
R-factor	0.1576
Rwork	0.156
R-free	0.18320
Structure solution method	MOLECULAR REPLACEMENT
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	Coot
Refinement software	PHENIX

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	2.250
High resolution limit [Å]	2.170	4.670	2.170
Rmerge	0.160	0.061	0.745
Rmeas	0.165	0.063	0.771
Rpim	0.041	0.016	0.196
Total number of observations	477835
Number of reflections	30632
<I/σ(I)>	6.1
Completeness [%]	100.0	99.8	100
Redundancy	15.6	14.8	15.3
CC(1/2)		0.999	0.923

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	4.6	291.15	ammonium acetate, sodium acetate