3JQC

Crystal structure of pteridine reductase 1 (PTR1) from Trypanosoma brucei in ternary complex with cofactor (NADP+) and inhibitor 2-amino-6-bromo-4-oxo-4,7-dihydro-3H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile (JU2)

Replaces:  3BMI

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ESRF BEAMLINE BM16
Synchrotron site	ESRF
Beamline	BM16
Temperature [K]	100
Detector technology	CCD
Collection date	2006-09-20
Detector	ADSC QUANTUM 210
Wavelength(s)	0.97897
Spacegroup name	P 1 21 1
Unit cell lengths	73.862, 89.114, 84.246
Unit cell angles	90.00, 116.08, 90.00

Refinement procedure

Resolution	27.650 - 1.800
R-factor	0.17
Rwork	0.168
R-free	0.20400
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2c7v
RMSD bond length	0.008
RMSD bond angle	1.424
Data reduction software	MOSFLM
Data scaling software	SCALA (3.2.17)
Phasing software	MOLREP
Refinement software	REFMAC

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	27.650	27.650	1.900
High resolution limit [Å]	1.800	5.690	1.800
Rmerge	0.047	0.015	0.377
Total number of observations		8020	23557
Number of reflections	84262
<I/σ(I)>	11.9	25.4	2
Completeness [%]	92.9	99	65.2
Redundancy	3	2.7	2.7

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION	5	293	2-3M Sodium acetate, 10-100mM Sodium citrate, pH 5.0, VAPOR DIFFUSION, temperature 293K