4MDM

Nido-Carborane Carbonic Anhydrase Inhibitor

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	BESSY BEAMLINE 14.2
Synchrotron site	BESSY
Beamline	14.2
Detector technology	CCD
Detector	RAYONIX MX-225
Wavelength(s)	0.91573
Spacegroup name	P 1 21 1
Unit cell lengths	42.010, 41.300, 72.060
Unit cell angles	90.00, 104.17, 90.00

Refinement procedure

Resolution	26.670 - 1.550
R-factor	0.169
Rwork	0.167
R-free	0.20110
Structure solution method	FOURIER SYNTHESIS
RMSD bond length	0.015
RMSD bond angle	1.687
Data reduction software	MOSFLM
Data scaling software	SCALA (3.3.16)
Refinement software	REFMAC

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	26.672	26.672	1.590
High resolution limit [Å]	1.550	6.930	1.550
Rmerge		0.033	0.445
Total number of observations		1129	5774
Number of reflections	34903
<I/σ(I)>	7.9	18.8	1.7
Completeness [%]	99.6	96.1	97.2
Redundancy	2.9	2.8	2.3

Crystallization Conditions

crystal ID	method	pH	temperature	details
1