4ZWZ

Engineered Carbonic Anhydrase IX mimic 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	2015-03-17
Detector	RIGAKU RAXIS IV++
Wavelength(s)	1.5418
Spacegroup name	P 1 21 1
Unit cell lengths	41.695, 41.096, 71.430
Unit cell angles	90.00, 103.74, 90.00

Refinement procedure

Resolution	19.749 - 1.620
R-factor	0.1633
Rwork	0.161
R-free	0.21130
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3ks3
RMSD bond length	0.006
RMSD bond angle	1.190
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]	20.000	20.000	1.650
High resolution limit [Å]	1.620	4.380	1.620
Rmerge	0.043	0.025	0.644
Rmeas	0.050	0.029	0.748
Rpim	0.025	0.015	0.373
Total number of observations	96724
Number of reflections	27416
<I/σ(I)>	13
Completeness [%]	90.1	95.1	99.9
Redundancy	3.5	3.8	3.5
CC(1/2)		0.998	0.746

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