3P5L

Human Carbonic Anhydrase complexed with sodium 4-cyano-4-phenylpiperidine-1-carbodithioate

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU RUH3R
Temperature [K]	100
Detector technology	IMAGE PLATE
Collection date	2010-07-16
Detector	RIGAKU RAXIS IV++
Wavelength(s)	1.5418
Spacegroup name	P 1 21 1
Unit cell lengths	42.325, 41.310, 72.169
Unit cell angles	90.00, 104.45, 90.00

Refinement procedure

Resolution	19.987 - 1.498
R-factor	0.1671
Rwork	0.166
R-free	0.18980
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.012
RMSD bond angle	1.438
Data reduction software	DENZO
Data scaling software	SCALEPACK
Phasing software	PHENIX
Refinement software	PHENIX (1.6.3_467)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	20.000	20.000	1.550
High resolution limit [Å]	1.498	3.230	1.498
Rmerge	0.067	0.058	0.371
Number of reflections	38468
<I/σ(I)>	17.8
Completeness [%]	98.6	99.9	96.3
Redundancy	3.4	3.5	3.2

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	8	293	1.6M Sodium Citrate, 50mM Tris-Cl, pH 8.0, VAPOR DIFFUSION, HANGING DROP, temperature 293K