4MDG

Closo 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)	0.91840
Spacegroup name	P 1 21 1
Unit cell lengths	42.100, 41.570, 72.130
Unit cell angles	90.00, 104.13, 90.00

Refinement procedure

Resolution	24.590 - 1.350
R-factor	0.1462
Rwork	0.144
R-free	0.17900
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.012
RMSD bond angle	1.501
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]	69.948	25.367	1.390
High resolution limit [Å]	1.350	6.040	1.350
Rmerge		0.067	0.342
Total number of observations		1400	4758
Number of reflections	48024
<I/σ(I)>	5.7	8.1	2.2
Completeness [%]	90.2	94.3	51.5
Redundancy	2.5	2.3	2.4

Crystallization Conditions

crystal ID	method	pH	temperature	details
1