4K1Q

Structure of hCAIX mimic (hCAII with 5 mutations in active site)

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU RUH3R
Temperature [K]	100
Detector technology	IMAGE PLATE
Collection date	2011-09-19
Detector	RIGAKU RAXIS IV++
Wavelength(s)	1.54
Spacegroup name	P 21 21 21
Unit cell lengths	41.871, 73.038, 72.319
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	32.460 - 1.699
R-factor	0.1798
Rwork	0.177
R-free	0.22810
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2ili
RMSD bond length	0.006
RMSD bond angle	1.099
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	PHASER
Refinement software	PHENIX ((phenix.refine: 1.8_1069))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.000	1.760
High resolution limit [Å]	1.699	1.699
Rmerge	0.072	0.590
Number of reflections	20972
<I/σ(I)>	12	1.9
Completeness [%]	86.7	95.2
Redundancy	2.5	2.7

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	8	298	1.6 M sodium citrate, 50 mM Tris, pH 8.0, VAPOR DIFFUSION, HANGING DROP, temperature 298K