6I1T

Calcium structure of Trichoderma reesei Carbohydrate-Active Enzymes Family AA12

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ESRF BEAMLINE ID30B
Synchrotron site	ESRF
Beamline	ID30B
Temperature [K]	100
Detector technology	PIXEL
Collection date	2015-04-26
Detector	DECTRIS PILATUS3 S 6M
Wavelength(s)	0.9677
Spacegroup name	P 43 21 2
Unit cell lengths	82.957, 82.957, 146.905
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	45.880 - 1.800
R-factor	0.1968
Rwork	0.195
R-free	0.23250
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	6i1q
RMSD bond length	0.013
RMSD bond angle	1.750
Data reduction software	XDS
Data scaling software	SCALA (3.3.21)
Phasing software	REFMAC
Refinement software	REFMAC (5.8.0230)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	72.235	5.690	1.900
High resolution limit [Å]	1.800	4.020	1.800
Rmerge		0.026
Rmeas	0.055	0.027	0.946
Rpim	0.019	0.010	0.335
Total number of observations	387766
Number of reflections	48258	2907	6903
<I/σ(I)>	21.5		0.9
Completeness [%]	99.9	99.7	99.7
Redundancy	8	7.4	7.9

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	8.2	298	55-60% PEG 550 MME, 0.1M HEPES