4K0Z

Structure of HCAIX mimic (HCAII with 5 mutations in active site) in complex with methazolamide

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU RUH3R
Temperature [K]	100
Detector technology	IMAGE PLATE
Collection date	2011-08-09
Detector	RIGAKU RAXIS IV++
Wavelength(s)	1.54
Spacegroup name	P 21 21 21
Unit cell lengths	41.964, 74.481, 75.922
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	33.821 - 1.799
R-factor	0.1475
Rwork	0.145
R-free	0.18770
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2ili
RMSD bond length	0.006
RMSD bond angle	1.133
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	1.860
High resolution limit [Å]	1.799	1.799
Rmerge	0.066	0.265
Number of reflections	22787
<I/σ(I)>	24	6.9
Completeness [%]	99.9	99.7
Redundancy	6.1	6

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