7ROX

BthTX-I complexed with inhibitor MMV

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	LNLS BEAMLINE D03B-MX1
Synchrotron site	LNLS
Beamline	D03B-MX1
Temperature [K]	80
Detector technology	CCD
Collection date	2011-05-25
Detector	MAR CCD 165 mm
Wavelength(s)	1.439
Spacegroup name	P 32 2 1
Unit cell lengths	104.920, 104.920, 64.440
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	26.230 - 2.100
R-factor	0.179
Rwork	0.167
R-free	0.19840
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4wtb
RMSD bond length	0.004
RMSD bond angle	0.780
Data reduction software	MOSFLM (7.3.0)
Data scaling software	Aimless (0.7.7)
Phasing software	PHASER (2.8.3)
Refinement software	PHENIX (1.18.2_3874)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	26.280	2.160
High resolution limit [Å]	2.100	2.100
Rmerge	0.114	0.333
Rmeas	0.121	0.354
Rpim	0.039	0.120
Number of reflections	24142	1959
<I/σ(I)>	17.1	7.9
Completeness [%]	99.8	99.5
Redundancy	9.3	8.7
CC(1/2)	0.996	0.313

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	5.6	291	0.1 M sodium citrate, pH 5.6, 20% PEG4000, 22% isopropanol