5SZ1

Carbonic anhydrase II in complex with 4-(2-methylphenyl)-benzenesulfonamide

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU RUH3R
Temperature [K]	100
Detector technology	IMAGE PLATE
Collection date	2016-02-15
Detector	RIGAKU RAXIS IV++
Wavelength(s)	1.5418
Spacegroup name	P 1 21 1
Unit cell lengths	42.215, 41.284, 71.873
Unit cell angles	90.00, 104.20, 90.00

Refinement procedure

Resolution	19.915 - 1.550
R-factor	0.1583
Rwork	0.157
R-free	0.18540
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3ks3
RMSD bond length	0.007
RMSD bond angle	1.131
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	PHASER
Refinement software	PHENIX (dev_1839)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	20.000	20.000	1.580
High resolution limit [Å]	1.550	4.200	1.550
Rmerge	0.045	0.037	0.563
Rmeas	0.051
Rpim	0.025
Total number of observations	131481
Number of reflections	33928
<I/σ(I)>	13.4
Completeness [%]	96.3	99.7	94.5
Redundancy	3.9	4.3	3.6
CC(1/2)		0.998	0.828

Crystallization Conditions

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