6VKG

Human carbonic anhydrase IX mimic with Epacadostat bound

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	AUSTRALIAN SYNCHROTRON BEAMLINE MX2
Synchrotron site	Australian Synchrotron
Beamline	MX2
Temperature [K]	100
Detector technology	PIXEL
Collection date	2019-04-16
Detector	DECTRIS EIGER X 16M
Wavelength(s)	0.953657
Spacegroup name	P 1 21 1
Unit cell lengths	41.979, 41.436, 72.122
Unit cell angles	90.00, 104.12, 90.00

Refinement procedure

Resolution	40.744 - 1.370
Rwork	0.127
R-free	0.16710
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5g03
RMSD bond length	0.010
RMSD bond angle	1.772
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	REFMAC (5.8.0258)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	41.400	1.390
High resolution limit [Å]	1.370	1.370
Rpim	0.050	0.469
Number of reflections	48966	2263
<I/σ(I)>	10.7
Completeness [%]	96.5	91.2
Redundancy	11.9	6.2
CC(1/2)	0.998	0.630

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		293	200 nL 5.9 mg/mL protein + 200 nL reservoir (2.7 M ammonium sulfate, 50 mM Tris buffer, pH 8.2)