6QUN

Crystal structure of AtGapC1 with the catalytic Cys149 irreversibly oxidized by H2O2 treatment

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ELETTRA BEAMLINE 5.2R
Synchrotron site	ELETTRA
Beamline	5.2R
Temperature [K]	100
Detector technology	PIXEL
Collection date	2012-05-15
Detector	DECTRIS PILATUS 2M
Wavelength(s)	1.26
Spacegroup name	P 61 2 2
Unit cell lengths	77.677, 77.677, 407.346
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	47.785 - 3.000
R-factor	0.231
Rwork	0.228
R-free	0.29180
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4z0h
RMSD bond length	0.004
RMSD bond angle	0.932
Data reduction software	XDS
Data scaling software	SCALA
Phasing software	MOLREP
Refinement software	PHENIX ((1.14_3260: ???))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	47.790	3.160
High resolution limit [Å]	3.000	3.000
Rmerge	0.112	0.453
Rmeas	0.120	0.483
Rpim	0.043	0.168
Number of reflections	15798	2164
<I/σ(I)>	13.5	4.1
Completeness [%]	99.8	98.6
Redundancy	7.8	8.1

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7.5	293	3.0 M (NH4)2SO4, 0.1 M Hepes-NaOH (pH 7.5), 0.1 mM H2O2