9DG2

PmHMGR bound to mevalonate, CoA, and NAD, buffer-exchanged to ammonium acetate environment at pH 6.7

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 23-ID-D
Synchrotron site	APS
Beamline	23-ID-D
Temperature [K]	100
Detector technology	PIXEL
Collection date	2020-10-15
Detector	DECTRIS PILATUS3 6M
Wavelength(s)	1.0332
Spacegroup name	I 41 3 2
Unit cell lengths	225.674, 225.674, 225.674
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	48.110 - 1.930
R-factor	0.1801
Rwork	0.178
R-free	0.21730
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.007
RMSD bond angle	0.883
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	PHASER (v4.2)
Refinement software	PHENIX (1.21.1_5286)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	2.000
High resolution limit [Å]	1.930	4.160	1.930
Rmerge	0.111	0.056	3.560
Rmeas	0.114	0.057	3.656
Rpim	0.025	0.013	0.831
Total number of observations	1454456
Number of reflections	73036	7678	7174
<I/σ(I)>	6.9
Completeness [%]	100.0	99.9	100
Redundancy	19.9	19.2	19.1
CC(1/2)	0.995	0.999	0.309

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	6.7	293.15	1.2 M ammonium sulfate, 100 mM N-(2-Acetamido)iminodiacetic acid and 10 % glycerol