8BRY

Room-temperature structure of Pedobacter heparinus N-acetylglucosamine 2-epimerase at atmospheric pressure

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	PETRA III, DESY BEAMLINE P11
Synchrotron site	PETRA III, DESY
Beamline	P11
Temperature [K]	295
Detector technology	PIXEL
Collection date	2020-06-15
Detector	DECTRIS PILATUS3 X CdTe 2M
Wavelength(s)	0.477
Spacegroup name	P 1 21 1
Unit cell lengths	56.945, 94.626, 82.465
Unit cell angles	90.00, 102.53, 90.00

Refinement procedure

Resolution	17.620 - 1.500
R-factor	0.1537
Rwork	0.154
R-free	0.16370
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2gz6
RMSD bond length	0.008
RMSD bond angle	1.043
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	PHENIX
Refinement software	PHENIX (1.18-3855_9999)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	17.620	1.554
High resolution limit [Å]	1.500	1.500
Rmerge	0.176	1.755
Rmeas	0.191	1.905
Rpim	0.074	0.735
Number of reflections	135935	13529
<I/σ(I)>	5.83	0.89
Completeness [%]	99.7	99.29
Redundancy	6.8	6.7
CC(1/2)	0.994	0.495

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7.5	295	12.6 mg/ml protein in 20 mM sodium phosphate buffer pH 7.5 were mixed (4+2 ul) with 0.1 M sodium cacodylate buffer pH 5.0, 0.35 M sodium acetate and 26% PEG 8000. Crystals grew at room temperature in 5-7 days.