5TKI

Neurospora crassa polysaccharide monooxygenase 2 resting state joint X-ray/neutron refinement

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU MICROMAX-007 HF
Temperature [K]	298
Detector technology	IMAGE PLATE
Collection date	2016-09-13
Detector	RIGAKU RAXIS IV++
Wavelength(s)	1.542
Spacegroup name	P 1 21 1
Unit cell lengths	68.120, 42.230, 70.290
Unit cell angles	90.00, 98.33, 90.00

Refinement procedure

Resolution	32.866 - 2.115
R-factor	0.2172
Rwork	0.216
R-free	0.25250
RMSD bond length	0.011
RMSD bond angle	1.753
Data reduction software	MOSFLM (7.2.1)
Data scaling software	Aimless (0.5.27)
Phasing software	PHASER (2.6.0)
Refinement software	PHENIX ((1.11.1_2575: ???))

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	36.100	36.100	1.530
High resolution limit [Å]	1.500	8.220	1.500
Rmerge	0.054	0.030	0.390
Rmeas	0.063	0.036	0.454
Rpim	0.033	0.019	0.232
Total number of observations	224095	1414	10220
Number of reflections	58482
<I/σ(I)>	13.8	21.4	3.8
Completeness [%]	91.6	98.8	86
Redundancy	3.8	3.3	3.8
CC(1/2)	0.994	0.994	0.855

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION	6	295	PEG 3350, HEPES
1	VAPOR DIFFUSION	6	295	PEG 3350, HEPES