6E91

CA IX mimic Complexed with Steroidal Sulfamate Compound STX 2484

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU RUH3R
Temperature [K]	298
Detector technology	IMAGE PLATE
Collection date	2017-08-01
Detector	RIGAKU RAXIS IV++
Wavelength(s)	1.5418
Spacegroup name	P 1 21 1
Unit cell lengths	42.487, 41.743, 72.663
Unit cell angles	90.00, 103.91, 90.00

Refinement procedure

Resolution	18.911 - 1.800
R-factor	0.1419
Rwork	0.140
R-free	0.17400
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3ks3
RMSD bond length	0.009
RMSD bond angle	1.426
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]	20.000	20.000	1.830
High resolution limit [Å]	1.800	4.860	1.800
Rmerge	0.087	0.048	0.579
Rmeas	0.095	0.053	0.632
Rpim	0.037	0.021	0.250
Number of reflections	31904	1221	1080
<I/σ(I)>	9.1
Completeness [%]	97.8	100	94.7
Redundancy	6.2	6	6.1
CC(1/2)		0.995	0.814

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7.8	298	1.6M NaCitrate 50mM Tris