1ML7

Crystal structure of nitrophorin 4 complexed with 4-iodopyrazole

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRL BEAMLINE BL7-1
Synchrotron site	SSRL
Beamline	BL7-1
Temperature [K]	100
Detector technology	IMAGE PLATE
Collection date	2002-05-17
Detector	MARRESEARCH
Wavelength(s)	1.080
Spacegroup name	C 1 2 1
Unit cell lengths	70.404, 42.763, 52.769
Unit cell angles	90.00, 94.05, 90.00

Refinement procedure

Resolution	20.400 - 1.250
R-factor	0.145
Rwork	0.142
R-free	0.19400
Structure solution method	FOURIER SYNTHESIS
Starting model (for MR)	1ikj
RMSD bond length	0.011 *
RMSD bond angle	2.170 *
Data reduction software	CrystalClear
Data scaling software	CrystalClear ((MSC/RIGAKU))
Phasing software	SHELXS
Refinement software	SHELXL-97

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	21.000 *	1.290
High resolution limit [Å]	1.250	1.250
Rmerge	0.050	0.160 *
Total number of observations	219394 *
Number of reflections	42458
<I/σ(I)>	21.7	7.2
Completeness [%]	98.0 *	92
Redundancy	5.1	4.7

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7.5	298	ammonium phosphate, pH 7.5, VAPOR DIFFUSION, HANGING DROP at 298K, temperature 298.0K

Crystallization Reagents in Literatures

ID	crystal ID	solution	reagent name	concentration (unit)	details
1	1	reservoir	ammonium phosphate	2.8 (M)
2	1	reservoir	Tris-HCl	100 (mM)	pH7.5