5GM3

Crystal structure of FI-CMCase from Aspergillus aculeatus F-50

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	NSRRC BEAMLINE BL13C1
Synchrotron site	NSRRC
Beamline	BL13C1
Temperature [K]	100
Detector technology	CCD
Collection date	2014-09-27
Detector	ADSC QUANTUM 315r
Wavelength(s)	1.0
Spacegroup name	C 2 2 21
Unit cell lengths	74.215, 75.089, 188.385
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	25.000 - 1.590
R-factor	0.1587
Rwork	0.157
R-free	0.19000
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1ks4
RMSD bond length	0.011
RMSD bond angle	1.509
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	PHASER
Refinement software	REFMAC (5.8.0151)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	25.000	25.000	1.660
High resolution limit [Å]	1.590	3.440	1.600
Rmerge	0.075	0.047	0.459
Number of reflections	70687
<I/σ(I)>	11.3
Completeness [%]	99.6	99.4	97.3
Redundancy	6.5	6.4	6.4
CC(1/2)		0.998	0.904

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	6.5	298	sodium cacodylate, PEG 8000, zinc acetate,