6LGM

Crystal structure of an oxido-reductase with mutation and inhibitor

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRF BEAMLINE BL19U1
Synchrotron site	SSRF
Beamline	BL19U1
Temperature [K]	95
Detector technology	CCD
Collection date	2019-04-22
Detector	ADSC QUANTUM 315
Wavelength(s)	0.979
Spacegroup name	P 2 21 21
Unit cell lengths	75.820, 137.330, 141.860
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	49.335 - 2.400
R-factor	0.1603
Rwork	0.159
R-free	0.20600
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4wnc
RMSD bond length	0.008
RMSD bond angle	0.940
Data reduction software	iMOSFLM
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	PHENIX (1.10.1_2155)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	49.335	2.486
High resolution limit [Å]	2.400	2.400
Rmerge	0.104	0.418
Number of reflections	58583	5770
<I/σ(I)>	16.97
Completeness [%]	99.8
Redundancy	12.1
CC(1/2)	0.999	0.963

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		277	0.2M Lithium Sulfate, 0.1M Tris, pH8.5, 25% PEG 3350