6FJI

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

Experimental procedure

Experimental method	LAUE
Source type	NUCLEAR REACTOR
Source details	ILL BEAMLINE LADI III
Synchrotron site	ILL
Beamline	LADI III
Temperature [K]	293
Detector technology	IMAGE PLATE
Collection date	2015-12-01
Detector	LADI III
Wavelength(s)	2.8 - 4.0
Spacegroup name	P 1 21 1
Unit cell lengths	42.480, 41.850, 72.831
Unit cell angles	90.00, 104.07, 90.00

Refinement procedure

Resolution	28.949 - 2.033
R-factor	0.1872
Rwork	0.185
R-free	0.22160
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4riv
RMSD bond length	0.015
RMSD bond angle	1.372
Data reduction software	LAUEGEN
Data scaling software	SCALEPACK
Refinement software	PHENIX (1.9_1692)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	40.000	2.110	1.700
High resolution limit [Å]	2.000	2.000	1.600
Rmerge	0.137	0.050
Rmeas			0.240
Number of reflections	11763
<I/σ(I)>	8.5
Completeness [%]	73.6
Redundancy	4.2

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