8D2M

Covalent Schiff base complex of YedK C2A and abasic DNA

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 21-ID-F
Synchrotron site	APS
Beamline	21-ID-F
Temperature [K]	100
Detector technology	CCD
Collection date	2019-07-02
Detector	RAYONIX MX-300
Wavelength(s)	0.97872
Spacegroup name	P 1 21 1
Unit cell lengths	60.940, 41.473, 82.580
Unit cell angles	90.00, 95.65, 90.00

Refinement procedure

Resolution	37.025 - 1.821
R-factor	0.1802
Rwork	0.178
R-free	0.22630
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	6nua
Data reduction software	DENZO
Data scaling software	SCALEPACK
Phasing software	PHASER (2.8.2)
Refinement software	PHENIX (1.14_3260)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	37.030	50.000	1.900
High resolution limit [Å]	1.820	3.940	1.830
Rmerge		0.034	0.760
Rmeas	0.101	0.039	0.877
Rpim		0.019	0.434
Number of reflections	37024	3830	3694
<I/σ(I)>	8.2
Completeness [%]	99.5	99.3	100
Redundancy	2.1	3.9	4
CC(1/2)		0.998	0.649

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	4.7	294	25% (wt/vol) PEG 3350, 0.2 M sodium phosphate monobasic monohydrate