6FJJ

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

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	NUCLEAR REACTOR
Source details	FRM II BEAMLINE BIODIFF
Synchrotron site	FRM II
Beamline	BIODIFF
Temperature [K]	293
Detector technology	IMAGE PLATE
Collection date	2015-11-19
Detector	MAATEL BIODIFF
Wavelength(s)	2.67
Spacegroup name	P 1 21 1
Unit cell lengths	42.530, 41.830, 72.700
Unit cell angles	90.00, 104.04, 90.00

Refinement procedure

Resolution	26.961 - 2.000
R-factor	0.2073
Rwork	0.205
R-free	0.23050
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4riv
RMSD bond length	0.012
RMSD bond angle	1.302
Data reduction software	XDS
Data scaling software	XDS
Refinement software	PHENIX (1.9_1692)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	2.070	1.230
High resolution limit [Å]	2.000	2.000	1.200
Rmerge	0.220	0.645
Number of reflections	15763
<I/σ(I)>	3.7
Completeness [%]	92.2
Redundancy	2.2

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	8.5	293	1.2 M sodium citrate, 100 mM Tris pH 8.5
1	VAPOR DIFFUSION, SITTING DROP	8.5	293	1.2 M sodium citrate, 100 mM Tris pH 8.5