7DVB

D335N variant of Bt4394 in complex with 6SO3-NAG-oxazoline intermediate

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRF BEAMLINE BL18U1
Synchrotron site	SSRF
Beamline	BL18U1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2020-11-12
Detector	DECTRIS PILATUS3 6M
Wavelength(s)	0.979150
Spacegroup name	P 1 21 1
Unit cell lengths	82.026, 67.002, 192.803
Unit cell angles	90.00, 94.67, 90.00

Refinement procedure

Resolution	19.716 - 2.050
Rwork	0.229
R-free	0.25850
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3rcn
RMSD bond length	0.003
RMSD bond angle	0.944
Data reduction software	HKL-3000
Refinement software	REFMAC (5.8.0267)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	19.716	2.090
High resolution limit [Å]	2.050	2.050
Rmerge	0.107	1.024
Number of reflections	130228	6345
<I/σ(I)>	9.1	1.6
Completeness [%]	99.2
Redundancy	6.6
CC(1/2)	0.998	0.530

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		282	10 mg/mL protein in the buffer of 25 mM PH 8.0 and 300 mM NaCl was mixed with 0.1 M MES, pH 5.5, 23 % (w/v) PEG 10000 at 1:1 to grow apo crystal. Then the apo was soaked directly with 4MU-6S-GlcNAc powder for 11 min.