5LLE

Crystal structure of human carbonic anhydrase isozyme II with 4-(1-Adamantylamino)-2,3,5,6-tetrafluorobenzenesulfonamide

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU MICROMAX-007 HF
Temperature [K]	100
Detector technology	IMAGE PLATE
Collection date	2011-09-12
Detector	RIGAKU RAXIS IV++
Wavelength(s)	1.5418
Spacegroup name	P 1 21 1
Unit cell lengths	42.078, 40.963, 71.599
Unit cell angles	90.00, 103.95, 90.00

Refinement procedure

Resolution	14.240 - 1.900
R-factor	0.1642
Rwork	0.159
R-free	0.21500
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3hlj
RMSD bond length	0.018
RMSD bond angle	1.891
Data reduction software	MOSFLM
Data scaling software	SCALA (3.2.19)
Phasing software	MOLREP
Refinement software	REFMAC (5.6.0117)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	14.246	14.246	2.000
High resolution limit [Å]	1.900	6.010	1.900
Rmerge	0.109	0.059	0.390
Number of reflections	18840
<I/σ(I)>	17.6	7.4	0.8
Completeness [%]	99.6	90	100
Redundancy	3	2.8	2.9

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7.5	291	Crystallization buffer: 2.5M sodium malonate (Ph 7.5) and 0.075M sodium bicine (pH 9)