9JGD

Crystal structure of Nep1 in complex with 5'-methylthioadenosine from Pyrococcus horikoshii OT3

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU MICROMAX-007 HF
Temperature [K]	100
Detector technology	IMAGE PLATE
Collection date	2023-04-22
Detector	RIGAKU RAXIS IV++
Wavelength(s)	1.5418
Spacegroup name	H 3 2
Unit cell lengths	113.240, 113.240, 102.820
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	70.970 - 2.200
R-factor	0.1886
Rwork	0.185
R-free	0.24986
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.009
RMSD bond angle	1.532
Data reduction software	MOSFLM (7.4.0)
Data scaling software	Aimless (0.7.9)
Phasing software	PHASER (2.8.3)
Refinement software	REFMAC (5.8.0267)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	70.970	2.270
High resolution limit [Å]	2.200	2.200
Rmerge	0.136	0.552
Rmeas	0.141	0.576
Rpim	0.040	0.164
Total number of observations	160893	13625
Number of reflections	13053	1127
<I/σ(I)>	13.3	5.1
Completeness [%]	100.0
Redundancy	12.3	12.1
CC(1/2)	0.995	0.952

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	5.6	293	0.2M potassium sodium tartrate tetrahydrate, 0.1M sodium citrate tribasic dihydrate pH 5.6, 2.0 ammonium sulfate