6PGX

Synthesis of novel tellurides bearing benzensulfonamide moiety as carbonic anhydrase inhibitors with antitumor activity

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	AUSTRALIAN SYNCHROTRON BEAMLINE MX1
Synchrotron site	Australian Synchrotron
Beamline	MX1
Temperature [K]	100
Detector technology	CCD
Collection date	2018-02-14
Detector	ADSC QUANTUM 210r
Wavelength(s)	0.953700
Spacegroup name	P 1 21 1
Unit cell lengths	42.458, 41.380, 72.430
Unit cell angles	90.00, 104.41, 90.00

Refinement procedure

Resolution	40.130 - 1.360
R-factor	0.11944
Rwork	0.118
R-free	0.15237
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	6odz
RMSD bond length	0.011
RMSD bond angle	1.850
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	REFMAC (5.8.0238)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	41.400	1.380
High resolution limit [Å]	1.360	1.360
Rmerge	0.071	0.484
Rpim	0.028	0.199
Number of reflections	51332	2429
<I/σ(I)>	15.3	3.5
Completeness [%]	97.6	92.4
Redundancy	7.1	6.6
CC(1/2)	0.999	0.893

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		281	250 nL 7.5 mg/mL protein + 225 nL well solution (2.5-3.0 M ammonium sulfate, 100 mM Tris buffer, pH 8.0-8.5) + 25 nL microseeds