3NRD

Crystal structure of a histidine triad (HIT) protein (SMc02904) from SINORHIZOBIUM MELILOTI 1021 at 2.06 A resolution

Experimental procedure

Experimental method	MAD
Source type	SYNCHROTRON
Source details	SSRL BEAMLINE BL11-1
Synchrotron site	SSRL
Beamline	BL11-1
Temperature [K]	100
Detector technology	CCD
Collection date	2009-12-04
Detector	MARMOSAIC 325 mm CCD
Wavelength(s)	0.91837,0.97939,0.97904
Spacegroup name	P 2 2 21
Unit cell lengths	97.358, 71.114, 85.241
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	29.524 - 2.060
R-factor	0.17
Rwork	0.167
R-free	0.21500
Structure solution method	MAD
RMSD bond length	0.016
RMSD bond angle	1.691
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	SHELX
Refinement software	REFMAC (5.5.0110)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	29.524	29.524	2.130
High resolution limit [Å]	2.060	4.420	2.060
Rmerge	0.080	0.022	0.519
Number of reflections	37041	7007	6679
<I/σ(I)>	10.98	33.5	2.1
Completeness [%]	98.4	97.6	98.4
Redundancy	4.05

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	9	277	2.4000M (NH4)2SO4, 0.1M Bicine pH 9.0, NANODROP, VAPOR DIFFUSION, SITTING DROP, temperature 277K