8YP2

the crystal structure of inactive Magnaporthe grisea oxidoreductase in complex with NADP and Glycerol

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRF BEAMLINE BL19U1
Synchrotron site	SSRF
Beamline	BL19U1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2019-05-11
Detector	DECTRIS PILATUS3 6M
Wavelength(s)	1.000
Spacegroup name	P 21 21 21
Unit cell lengths	64.761, 110.780, 171.508
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	46.830 - 2.910
R-factor	0.2059
Rwork	0.203
R-free	0.24850
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.006
RMSD bond angle	1.207
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	PHASER
Refinement software	PHENIX ((1.20.1_4487: ???))

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	2.950
High resolution limit [Å]	2.900	7.860	2.900
Rmerge	0.395	0.102	1.325
Rmeas	0.422	0.109	1.440
Rpim	0.145	0.038	0.549
Total number of observations	217408
Number of reflections	27660	1544	1297
<I/σ(I)>	2
Completeness [%]	98.8	99.3	94.9
Redundancy	7.9	7.7	6.5
CC(1/2)	0.921	0.996	0.427

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	EVAPORATION		291	0.2M NaCl, 2% ethyl acetate, 1.2M NaH2PO4, and 1.2M K2HPO4