4FIK

Human carbonic anhydrase II H64A complexed with thioxolone hydrolysis products

Replaces:  3IQK

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	CHESS BEAMLINE F1
Synchrotron site	CHESS
Beamline	F1
Temperature [K]	100
Detector technology	CCD
Collection date	2006-12-16
Detector	ADSC QUANTUM 4
Wavelength(s)	0.938
Spacegroup name	P 1 21 1
Unit cell lengths	42.370, 41.380, 72.060
Unit cell angles	90.00, 104.10, 90.00

Refinement procedure

Resolution	15.643 - 1.200
R-factor	0.1168
Rwork	0.116
R-free	0.13740
Structure solution method	AB INITIO
Starting model (for MR)	1g0f
RMSD bond length	0.012
RMSD bond angle	1.510
Data reduction software	DENZO
Data scaling software	SCALEPACK
Phasing software	CNS
Refinement software	PHENIX ((phenix.refine: 1.5_2))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	19.960	1.240
High resolution limit [Å]	1.200	1.200
Rmerge	0.055	0.342
Number of reflections	70016
<I/σ(I)>	12.7	2.7
Completeness [%]	92.4	78.2
Redundancy	2.4	2.1

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	8	298	50MM TRIS-HCL, 2.6M AMMONIUM SULFATE, 2UL OF 100UM THIOXOLONE ADDED TO DROP 24HRS PRIOR TO FREEZING, PH 8.0, VAPOR DIFFUSION, HANGING DROP, TEMPERATURE 298K