4ZX1

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	2015-03-19
Detector	RIGAKU RAXIS IV++
Wavelength(s)	1.5418
Spacegroup name	P 1 21 1
Unit cell lengths	41.910, 41.270, 71.909
Unit cell angles	90.00, 103.71, 90.00

Refinement procedure

Resolution	19.863 - 1.501
R-factor	0.1585
Rwork	0.157
R-free	0.19550
RMSD bond length	0.007
RMSD bond angle	1.164
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	PHENIX
Refinement software	PHENIX (dev_1839)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	19.863	20.000	1.530
High resolution limit [Å]	1.500	4.060	1.500
Rmerge	0.103	0.072	0.718
Rmeas	0.121	0.085	0.949
Rpim	0.063	0.045	0.613
Total number of observations	126897
Number of reflections	37841
<I/σ(I)>	4.8
Completeness [%]	98.4	100	76.8
Redundancy	3.4	3.6	1.7
CC(1/2)		0.982	0.503

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