5LB9

Structure of the T175V Etr1p mutant in the monoclinic form P21

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SLS BEAMLINE X10SA
Synchrotron site	SLS
Beamline	X10SA
Temperature [K]	100
Detector technology	PIXEL
Collection date	2015-12-01
Detector	DECTRIS PILATUS 6M-F
Wavelength(s)	1.73913
Spacegroup name	P 1 21 1
Unit cell lengths	67.416, 101.861, 81.593
Unit cell angles	90.00, 101.01, 90.00

Refinement procedure

Resolution	42.977 - 2.100
R-factor	0.1537
Rwork	0.152
R-free	0.18590
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4w99
RMSD bond length	0.008
RMSD bond angle	0.893
Data reduction software	XDS
Data scaling software	SCALA
Phasing software	MOLREP
Refinement software	PHENIX ((1.10.1_2155: ???))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	49.470	2.210
High resolution limit [Å]	2.100	2.100
Rmerge	0.059	0.430
Number of reflections	60612
<I/σ(I)>	11.8	2.5
Completeness [%]	96.2	91.5
Redundancy	3.3	3.1
CC(1/2)	0.996

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	6.4	298	Etr1p was crystallized at 15 mg/mL with 5 mM NADP and 5 mM of crotonyl-CoA in the gel filtration buffer (100 mM NaCl, 20 mM Tris-HCl pH 7.9). Crystals appeared after several days in 1.85 M (NH4)2SO4, 100 mM ADA pH 6.4 using streak seeding