6E8P

CA IX mimic Complexed with Steroidal Sulfamate Compound STX 49

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU RUH3R
Temperature [K]	298
Detector technology	IMAGE PLATE
Collection date	2017-08-20
Detector	RIGAKU RAXIS IV++
Wavelength(s)	1.5418
Spacegroup name	P 1 21 1
Unit cell lengths	42.591, 41.743, 72.597
Unit cell angles	90.00, 104.04, 90.00

Refinement procedure

Resolution	18.949 - 1.900
R-factor	0.1505
Rwork	0.148
R-free	0.19080
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3ks3
RMSD bond length	0.007
RMSD bond angle	1.169
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	PHENIX
Refinement software	PHENIX (1.11.1_2575)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	20.000	20.000	1.930
High resolution limit [Å]	1.900	5.130	1.900
Rmerge	0.108	0.051	0.661
Rmeas	0.123	0.059	0.753
Rpim	0.058	0.028	0.358
Total number of observations	85373
Number of reflections	19502	1048	969
<I/σ(I)>	6.9
Completeness [%]	98.6	100	98.4
Redundancy	4.4	4.3	4.3
CC(1/2)		0.994	0.663

Crystallization Conditions

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