3VZ3

Structural insights into substrate and cofactor selection by sp2771

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	NSLS BEAMLINE X29A
Synchrotron site	NSLS
Beamline	X29A
Temperature [K]	100
Detector technology	CCD
Collection date	2012-06-10
Detector	ADSC QUANTUM 315r
Wavelength(s)	1.075
Spacegroup name	P 21 21 21
Unit cell lengths	42.957, 117.181, 181.980
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	42.410 - 1.690
R-factor	0.16751
Rwork	0.166
R-free	0.20342
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3jz4
RMSD bond length	0.011
RMSD bond angle	1.257
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	MOLREP
Refinement software	REFMAC (5.2.0019)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.000	1.730
High resolution limit [Å]	1.690	1.700
Number of reflections	89961
Completeness [%]	92.1	75.9
Redundancy	12.2

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	6.8	293	PEG 5000 MME, tascimate, HEPES, pH 6.8, VAPOR DIFFUSION, HANGING DROP, temperature 293K