6NIM

Trypanosoma cruzi - BDF2, TcCLB.506553.20, solved with bromosporine

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU FR-E SUPERBRIGHT
Temperature [K]	100
Detector technology	CCD
Collection date	2018-11-22
Detector	RIGAKU SATURN A200
Wavelength(s)	1.5418
Spacegroup name	C 1 2 1
Unit cell lengths	68.999, 65.784, 60.107
Unit cell angles	90.00, 110.64, 90.00

Refinement procedure

Resolution	21.710 - 1.780
R-factor	0.1717
Rwork	0.170
R-free	0.20440
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5czg
RMSD bond length	0.009
RMSD bond angle	1.509
Data reduction software	HKL-3000
Data scaling software	HKL-3000
Phasing software	PHASER (2.8.2)
Refinement software	REFMAC (5.8.0238)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	1.810
High resolution limit [Å]	1.780	4.830	1.780
Rmerge	0.053	0.037	0.453
Rmeas	0.061	0.043	0.539
Rpim	0.030	0.022	0.286
Total number of observations	91630
Number of reflections	23959	1247	1012
<I/σ(I)>	11.3
Completeness [%]	98.9	98.7	85.6
Redundancy	3.8	3.8	2.9
CC(1/2)		0.998	0.820

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	6.5	293	2.0 M NH4SO4 and 0.1M bis Tris pH5.5