8VLQ

Structure of PmHMGR bound to mevalonate, CoA and NAD 5 minutes after reaction initiation at pH 9

This is a non-PDB format compatible entry.

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	2018-08-03
Detector	DECTRIS PILATUS3 6M
Wavelength(s)	1.0332
Spacegroup name	I 41 3 2
Unit cell lengths	225.988, 225.988, 225.988
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	48.180 - 2.070
R-factor	0.2167
Rwork	0.215
R-free	0.24840
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.003
RMSD bond angle	0.595
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	PHASER
Refinement software	PHENIX (1.19.2_4158)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	2.130
High resolution limit [Å]	2.060	4.440	2.060
Rmerge	0.105	0.039	0.759
Rmeas		0.041	0.813
Rpim	0.036	0.013	0.285
Number of reflections	60173	6410	5473
<I/σ(I)>	10.6
Completeness [%]	99.1	99.9	91.3
Redundancy	9.5	9.2	8.5
CC(1/2)	0.998	0.999	0.607

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	9	293.15	1.2 M ammonium sulfate, 100 mM N-(2-Acetamido)iminodiacetic acid and 10 % glycerol