5GMM

Crystal structure of human Carbonic anhydrase I in complex with polmacoxib

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	PAL/PLS BEAMLINE 5C (4A)
Synchrotron site	PAL/PLS
Beamline	5C (4A)
Temperature [K]	100
Detector technology	CCD
Collection date	2008-01-15
Detector	ADSC QUANTUM 315r
Wavelength(s)	1
Spacegroup name	P 21 21 21
Unit cell lengths	46.265, 87.953, 142.580
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	42.023 - 2.003
R-factor	0.1777
Rwork	0.175
R-free	0.22680
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2nmx
RMSD bond length	0.007
RMSD bond angle	1.466
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Refinement software	PHENIX (1.9_1692)

Data quality characteristics

	Overall
Low resolution limit [Å]	50.000
High resolution limit [Å]	2.000
Number of reflections	39428
<I/σ(I)>	17.1
Completeness [%]	98.6
Redundancy	5.4

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		277	0.1 M HEPES pH 6.7~8.2, 0.5~1.4 M tri-Na citrate.