7P1E

Structure of KDNase from Aspergillus Terrerus in complex with 2,3-difluoro-2-keto-3-deoxynononic acid

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	DIAMOND BEAMLINE I04-1
Synchrotron site	Diamond
Beamline	I04-1
Temperature [K]	173
Detector technology	PIXEL
Collection date	2018-12-16
Detector	DECTRIS PILATUS 6M-F
Wavelength(s)	0.9159
Spacegroup name	P 21 2 21
Unit cell lengths	61.348, 66.743, 92.635
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	61.350 - 1.530
R-factor	0.1873
Rwork	0.186
R-free	0.22020
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2xcy
RMSD bond length	0.010
RMSD bond angle	1.434
Data reduction software	DIALS
Data scaling software	DIALS
Phasing software	PHASER
Refinement software	REFMAC (5.8.0218)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	61.350	1.570
High resolution limit [Å]	1.530	1.530
Rmerge	0.109	1.272
Number of reflections	58094	4263
<I/σ(I)>	7.3	1
Completeness [%]	99.8	99.9
Redundancy	2.6	2.6
CC(1/2)	0.995	0.530

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	6	293	20% PEG 6K, 0.1M MES pH6 , 0.2M Calcium Chloride