6GCY

Joint neutron and x-ray crystal structure of human carbonic anhydrase IX mimic (saccharin-sugar conjugate complex)

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ESRF BEAMLINE BM30A
Synchrotron site	ESRF
Beamline	BM30A
Temperature [K]	293
Detector technology	CCD
Collection date	2016-12-15
Detector	ADSC QUANTUM 315r
Wavelength(s)	1.04
Spacegroup name	P 1 21 1
Unit cell lengths	42.610, 41.940, 72.770
Unit cell angles	90.00, 104.01, 90.00

Refinement procedure

Resolution	29.009 - 2.000
R-factor	0.1931
Rwork	0.191
R-free	0.21220
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4riu
RMSD bond length	0.009
RMSD bond angle	1.173
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	PHENIX
Refinement software	PHENIX ((1.12_2829: ???))

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	36.000	2.060	1.400
High resolution limit [Å]	1.300	2.000	1.300
Rmerge	0.051	0.469	0.524
Number of reflections	60056
<I/σ(I)>	22.3
Completeness [%]	97.6
Redundancy	7.3

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	8.5	293	1.2 M sodium citrate, 0.1 M Tris pH 8.5 in Hampton sandwich box set-ups. Drops were 150-250 uL and we set-up in a 1:1 ratio. To get the complex with SGC ligand we did "dry co-crystallization".
1	VAPOR DIFFUSION, SITTING DROP	8.5	293	1.2 M sodium citrate, 0.1 M Tris pH 8.5 in Hampton sandwich box set-ups. Drops were 150-250 uL and we set-up in a 1:1 ratio. To get the complex with SGC ligand we did "dry co-crystallization".