3VUA

Apo IsdH-NEAT3 in space group P3121 at a resolution of 1.85 A

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	PHOTON FACTORY BEAMLINE AR-NE3A
Synchrotron site	Photon Factory
Beamline	AR-NE3A
Temperature [K]	100
Detector technology	CCD
Collection date	2011-10-23
Detector	ADSC QUANTUM 270
Wavelength(s)	1.000
Spacegroup name	P 31 2 1
Unit cell lengths	126.680, 126.680, 116.591
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	36.630 - 1.850
R-factor	0.1819
Rwork	0.180
R-free	0.21210
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2e7d
RMSD bond length	0.017
RMSD bond angle	1.814
Data reduction software	MOSFLM
Data scaling software	SCALA (3.3.20)
Phasing software	PHASER (2.3.0)
Refinement software	REFMAC

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	109.710	36.633	1.950
High resolution limit [Å]	1.850	5.850	1.850
Rmerge		0.039	0.560
Rmeas		0.041	0.600
Rpim		0.013	0.211
Total number of observations		30697	98457
Number of reflections	92004
<I/σ(I)>	16.2	36.6	3.6
Completeness [%]	99.7	99.1	98.9
Redundancy	8.8	9.9	7.5

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	4.6	298	1.8-2.1M Ammonium sulphate, 80mM sodium acetate trihydrate, pH 4.6, VAPOR DIFFUSION, HANGING DROP, temperature 298K