6BM7

Crystal structure of Trypanosoma brucei AdoMetDC/prozyme heterodimer in complex with pyrimidineamine inhibitor UTSAM568

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 19-ID
Synchrotron site	APS
Beamline	19-ID
Temperature [K]	100
Detector technology	CCD
Collection date	2015-12-10
Detector	ADSC QUANTUM 315r
Wavelength(s)	0.91905
Spacegroup name	P 1 21 1
Unit cell lengths	81.090, 96.250, 98.840
Unit cell angles	90.00, 102.43, 90.00

Refinement procedure

Resolution	48.262 - 2.980
R-factor	0.202335356515
Rwork	0.200
R-free	0.25486
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5tvm
RMSD bond length	0.003
RMSD bond angle	0.559
Data reduction software	HKL-3000
Data scaling software	HKL-3000
Phasing software	PHASER
Refinement software	PHENIX (1.10.1_2155)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.000	3.050
High resolution limit [Å]	2.980	3.000
Rmeas	0.194
Rpim	0.074
Number of reflections	30294	1466
<I/σ(I)>	10	1.87
Completeness [%]	99.8	99.1
Redundancy	6.8	6.3
CC(1/2)		0.712

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7	293	1 uL 4 mg/mL protein in crystallization buffer (50 mM Bis-Tris propane, pH 7.2, 50 mM sodium chloride, 4 mM TCEP, 2 mM putrescine, 0.5 mM N4-(3,5-dibromophenyl)-6-methylpyrimidine-2,4-diamine [UTSAM568], 1% DMSO) + 1 uL reservoir solution (17% PEG6000, 100 mM Bis-Tris propane, pH 7.0) + 0.5 uL unliganded protein microseeds obtained using Seed-Bead method in stabilization solution (100 mM Bis-Tris propane, pH 8.9, 50 mM HEPES, pH 7.2, 19% PEG6000, 50 mM sodium chloride, 4 mM TCEP, 2 mM putrescine)