8SG0

Crystal Structure of GDP-manose 3,5 epimerase de Myrciaria dubia in complex with substrate, product and NAD

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	DIAMOND BEAMLINE I04
Synchrotron site	Diamond
Beamline	I04
Temperature [K]	100
Detector technology	PIXEL
Collection date	2022-02-25
Detector	DECTRIS EIGER2 XE 16M
Wavelength(s)	0.97950
Spacegroup name	C 1 2 1
Unit cell lengths	89.799, 60.839, 133.999
Unit cell angles	90.00, 105.86, 90.00

Refinement procedure

Resolution	44.810 - 1.250
R-factor	0.1509
Rwork	0.150
R-free	0.16390
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.005
RMSD bond angle	0.990
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	PHENIX ((1.20.1_4487: ???))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	44.810	1.270
High resolution limit [Å]	1.250	1.250
Rmerge	0.065	0.410
Rmeas	0.071	0.480
Rpim	0.028	0.244
Total number of observations	1145495	22357
Number of reflections	184491	6305
<I/σ(I)>	14	2.4
Completeness [%]	96.3
Redundancy	6.2	3.5
CC(1/2)	0.999	0.831

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	8.5	293	0.2 M Lithium sulfate, 0.1 M Tris 8.5, 30 % w/v PEG 4000