4MDL

Meta Carborane Carbonic Anhydrase Inhibitor

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	Cu FINE FOCUS
Temperature [K]	120
Detector technology	IMAGE PLATE
Detector	MAR scanner 345 mm plate
Wavelength(s)	1.54179
Spacegroup name	P 1 21 1
Unit cell lengths	42.130, 41.707, 72.013
Unit cell angles	90.00, 104.18, 90.00

Refinement procedure

Resolution	28.780 - 1.516
R-factor	0.1588
Rwork	0.158
R-free	0.18360
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.013
RMSD bond angle	1.725
Data reduction software	MOSFLM
Data scaling software	SCALA (3.3.20)
Phasing software	MOLREP
Refinement software	REFMAC

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	69.788	17.905	1.590
High resolution limit [Å]	1.516	4.780	1.516
Rmerge	0.076	0.057	0.246
Total number of observations		2541	9204
Number of reflections	36956
<I/σ(I)>	4.6	10.1	3
Completeness [%]	96.7	93.5	84.1
Redundancy	2.1	2.2	2

Crystallization Conditions

crystal ID	method	pH	temperature	details
1