6Z9I

Escherichia coli D-2-deoxyribose-5-phosphate aldolase - N21K mutant complex with reaction products

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	ENRAF-NONIUS FR591
Temperature [K]	100
Detector technology	IMAGE PLATE
Collection date	2017-03-23
Detector	MAR scanner 345 mm plate
Wavelength(s)	1.5418
Spacegroup name	P 1 21 1
Unit cell lengths	61.900, 53.300, 81.200
Unit cell angles	90.00, 110.20, 90.00

Refinement procedure

Resolution	19.270 - 1.860
R-factor	0.1635
Rwork	0.161
R-free	0.20870
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1ktn
RMSD bond length	0.006
RMSD bond angle	0.792
Data reduction software	XDS (Nov 1, 2016)
Data scaling software	XDS (Nov 1, 2016)
Phasing software	PHASER
Refinement software	PHENIX (1.13_2998)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	19.270	1.970
High resolution limit [Å]	1.860	1.860
Rmerge	0.106	0.550
Rmeas	0.125	0.664
Number of reflections	39746	5999
<I/σ(I)>	10.5	2.3
Completeness [%]	94.9	90.2
Redundancy	3.57
CC(1/2)	0.994	0.710

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	8	293	PEG 4000, magnesium formate, TRIS