4R5A

A Carbonic Anhydrase IX Mimic in Complex with a Carbohydrate-Based Sulfamate

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU RUH3R
Temperature [K]	100
Detector technology	IMAGE PLATE
Detector	RIGAKU RAXIS IV++
Wavelength(s)	1.5418
Spacegroup name	P 1 21 1
Unit cell lengths	42.038, 41.429, 72.259
Unit cell angles	90.00, 103.79, 90.00

Refinement procedure

Resolution	19.960 - 1.640
R-factor	0.157
Rwork	0.156
R-free	0.18500
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3ks3
RMSD bond length	0.007
RMSD bond angle	1.406
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	PHENIX
Refinement software	PHENIX ((phenix.refine: 1.9_1692))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	19.960	1.760
High resolution limit [Å]	1.640	1.640
Number of reflections	29753
Completeness [%]	93.2	87.9
Redundancy	2.4

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7.8	298	1.6 M Sodium Citrate, 50mM Tris-HCl, pH 7.8, VAPOR DIFFUSION, HANGING DROP, temperature 298K