4ZWY

Human Carbonic Anhydrase II in complex with a glucosyl sulfamate inhibitor

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU RUH3R
Temperature [K]	100
Detector technology	IMAGE PLATE
Collection date	2015-03-16
Detector	RIGAKU RAXIS IV++
Wavelength(s)	1.5418
Spacegroup name	P 1 21 1
Unit cell lengths	42.178, 41.344, 71.816
Unit cell angles	90.00, 104.12, 90.00

Refinement procedure

Resolution	32.024 - 1.500
R-factor	0.1563
Rwork	0.155
R-free	0.17330
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3ks3
RMSD bond length	0.006
RMSD bond angle	1.324
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	PHENIX
Refinement software	PHENIX

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	1.530
High resolution limit [Å]	1.500	4.070	1.500
Rmerge	0.047	0.045	0.321
Rmeas	0.055	0.053	0.389
Rpim	0.030	0.028	0.216
Total number of observations	126969
Number of reflections	38042
<I/σ(I)>	32
Completeness [%]	98.1	98.1	98.1
Redundancy	3.3	3.5	3
CC(1/2)		0.995	0.908

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7.8	293	1.6 M sodium citrate, 50 mM Tris-HCl pH 7.8