9X6F

Crystal structure of Bas30_86/NAD+ complex

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRF BEAMLINE BL19U1
Synchrotron site	SSRF
Beamline	BL19U1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2025-04-26
Detector	DECTRIS PILATUS3 6M
Wavelength(s)	0.97928
Spacegroup name	P 43 21 2
Unit cell lengths	105.913, 105.913, 312.369
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	29.960 - 3.400
R-factor	0.2535
Rwork	0.251
R-free	0.28620
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.004
RMSD bond angle	0.484
Data reduction software	HKL-3000
Data scaling software	HKL-3000
Phasing software	PHASER
Refinement software	PHENIX ((1.19.1_4122: ???))

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	30.000	30.000	3.520
High resolution limit [Å]	3.400	7.290	3.400
Rmerge	0.158	0.091	0.402
Rmeas	0.165	0.093	0.496
Rpim	0.045	0.020	0.283
Total number of observations	245137
Number of reflections	24399	2783	1819
<I/σ(I)>	3.4
Completeness [%]	95.8	99.7	73.7
Redundancy	10	18.6	2.2
CC(1/2)	0.933	0.998	0.821

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		289	1.0 M magnesium sulfate hydrate, 0.1 M Bis-TRIS propane, pH 7.0