2WEH

Thermodynamic Optimisation of Carbonic Anhydrase Fragment Inhibitors

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Temperature [K]	100
Spacegroup name	P 1 21 1
Unit cell lengths	42.432, 41.223, 72.038
Unit cell angles	90.00, 104.26, 90.00

Refinement procedure

Resolution	20.310 - 2.090
R-factor	0.169
Rwork	0.165
R-free	0.24100
Structure solution method	OTHER
Starting model (for MR)	NONE
RMSD bond length	0.027
RMSD bond angle	2.140
Refinement software	REFMAC (5.2.0019)

Data quality characteristics

	Overall
Low resolution limit [Å]	30.000
High resolution limit [Å]	2.100
Rmerge	0.180
Number of reflections	14449
Completeness [%]	99.8
Redundancy	3.1

Crystallization Conditions

crystal ID	method	pH	temperature	details
1