5SZ3

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

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU RUH3R
Temperature [K]	100
Detector technology	IMAGE PLATE
Collection date	2015-10-23
Detector	RIGAKU RAXIS IV++
Wavelength(s)	1.5418
Spacegroup name	P 1 21 1
Unit cell lengths	42.303, 41.379, 71.916
Unit cell angles	90.00, 104.37, 90.00

Refinement procedure

Resolution	19.958 - 1.689
R-factor	0.1653
Rwork	0.163
R-free	0.20310
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3ks3
RMSD bond length	0.006
RMSD bond angle	0.907
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	1.720
High resolution limit [Å]	1.689	4.570	1.690
Rmerge	0.112	0.071	0.618
Number of reflections	26948
<I/σ(I)>	3.5
Completeness [%]	98.8	100	99.5
Redundancy	6.6	7	6
CC(1/2)		0.996	0.877

Crystallization Conditions

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