4QK1

Structural and Catalytic Effects of Proline Substitution and Surface Loop Deletion in the Extended Active Site of Human Carbonic Anhydrase II - K170P

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU RUH3R
Temperature [K]	100
Detector technology	IMAGE PLATE
Collection date	2014-03-26
Detector	RIGAKU RAXIS IV++
Wavelength(s)	1.5418
Spacegroup name	P 21 21 21
Unit cell lengths	42.012, 69.005, 73.629
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	19.507 - 1.599
R-factor	0.1744
Rwork	0.172
R-free	0.21810
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3ks3
RMSD bond length	0.011
RMSD bond angle	1.471
Data reduction software	DENZO
Data scaling software	SCALEPACK
Phasing software	PHASER (2.5.5)
Refinement software	PHENIX (1.9_1692)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	20.000	20.000	1.660
High resolution limit [Å]	1.599	3.440	1.599
Number of reflections	27184
<I/σ(I)>	11.4		3.2
Completeness [%]	93.9	71.5	99.8
Redundancy	5.6		6.8

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	8	298	1.4 M sodium citrate, 50 mM sodium phosphate dibasic, pH 8.0, VAPOR DIFFUSION, HANGING DROP, temperature 298K