4ZWX

Engineered Carbonic Anhydrase IX mimic in complex with 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	2015-03-15
Detector	RIGAKU RAXIS IV++
Wavelength(s)	1.5418
Spacegroup name	P 1 21 1
Unit cell lengths	41.838, 41.282, 71.505
Unit cell angles	90.00, 103.53, 90.00

Refinement procedure

Resolution	19.787 - 1.696
R-factor	0.1761
Rwork	0.174
R-free	0.21210
RMSD bond length	0.011
RMSD bond angle	1.698
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	PHENIX
Refinement software	PHENIX ((1.10pre_2097: ???))

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	19.787	20.000	1.730
High resolution limit [Å]	1.696	4.600	1.700
Rmerge	0.057	0.030	0.573
Rmeas	0.067	0.035	0.662
Rpim	0.034	0.017	0.327
Total number of observations	91156
Number of reflections	36753
<I/σ(I)>	9.5
Completeness [%]	93.6	97.8	93.7
Redundancy	3.7	3.9	3.9
CC(1/2)		0.997	0.732

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