1KEQ

Crystal Structure of F65A/Y131C Carbonic Anhydrase V, covalently modified with 4-chloromethylimidazole

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	NSLS BEAMLINE X12B
Synchrotron site	NSLS
Beamline	X12B
Temperature [K]	100
Detector technology	CCD
Collection date	2001-04-17
Detector	ADSC QUANTUM 4
Wavelength(s)	0.9796
Spacegroup name	C 1 2 1
Unit cell lengths	99.299, 66.703, 92.563
Unit cell angles	90.00, 105.70, 90.00

Refinement procedure

Resolution	25.000 * - 1.880
R-factor	0.191 *
Rwork	0.185
R-free	0.22200 *
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1dmx
RMSD bond length	0.006
RMSD bond angle	1.300 *
Data reduction software	DENZO
Data scaling software	SCALEPACK
Phasing software	AMoRE
Refinement software	CNS (1.0)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	25.000	1.920
High resolution limit [Å]	1.880 *	1.850
Rmerge	0.051	0.217
Total number of observations	141410 *
Number of reflections	46312 *
<I/σ(I)>	13.1	3
Completeness [%]	96.8 *	87.9 *
Redundancy	3	3

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	6.7	293	PEG 8000, sodium acetate, DTT, sucrose monolaurate, MES, pH 6.7, VAPOR DIFFUSION, HANGING DROP, temperature 293K

Crystallization Reagents in Literatures

ID	crystal ID	solution	reagent name	concentration (unit)	details
1	1	drop	protein	6 (mg/ml)
2	1	drop	sucrose monolaurate	1.2 (mM)
3	1	reservoir	PEG8000	12 (%)
4	1	reservoir	MES	100 (mM)	pH6.7
5	1	reservoir	sodium acetate	100 (mM)
6	1	reservoir	dithiothreitol	1 (mM)