5SZ2

Carbonic anhydrase II in complex with 4-(3-formylphenyl)-benzenesulfonamide

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU RUH3R
Temperature [K]	100
Detector technology	IMAGE PLATE
Collection date	2016-01-13
Detector	RIGAKU RAXIS IV++
Wavelength(s)	1.5418
Spacegroup name	P 1 21 1
Unit cell lengths	42.444, 41.327, 71.826
Unit cell angles	90.00, 104.23, 90.00

Refinement procedure

Resolution	19.993 - 1.630
R-factor	0.1518
Rwork	0.150
R-free	0.17970
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3ks3
RMSD bond length	0.006
RMSD bond angle	1.032
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	PHASER
Refinement software	PHENIX (1.10pre_2097)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	20.000	20.000	1.660
High resolution limit [Å]	1.630	4.410	1.630
Rmerge	0.063	0.051	0.368
Number of reflections	49805
<I/σ(I)>	15.4
Completeness [%]	94.5	99.3	87.4
Redundancy	5.3	5.1	4.4
CC(1/2)		0.996	0.906

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		296	1.6M Sodium Citrate, 50mM Tris pH 7.8