5SIW

5-methyl-2-[2-(2-methyl-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl)ethyl]-8-(trifluoromethyl)-[1,2,4]triazolo[1,5-c]pyrimidine

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	2013-05-17
Detector	PSI PILATUS 6M
Wavelength(s)	0.999950
Spacegroup name	H 3
Unit cell lengths	134.880, 134.880, 235.159
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	43.390 - 2.130
R-factor	0.1731
Rwork	0.170
R-free	0.22540
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	inhouse model
RMSD bond length	0.015
RMSD bond angle	1.919
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	PHASER
Refinement software	REFMAC (5.8.0258)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	43.390	43.390	2.190
High resolution limit [Å]	2.130	9.530	2.130
Rmerge	0.068	0.016	1.149
Rmeas	0.076	0.018	1.288
Total number of observations	461893
Number of reflections	89223	998	6616
<I/σ(I)>	16.9	73.89	1.53
Completeness [%]	100.0	99.1	99.9
Redundancy	5.177	5.361	4.922
CC(1/2)	0.999	1.000	0.559

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7.5	295	5-20 mg/mL protein in 25mM HEPES/NaOH pH7.5, 150mM NaCl, 50mM BME mixed 1:1 with reservoir 0.1M HEPES/NaOH pH7.5, 30% PEG550MME, 50mM MgCl2