1XQJ

3.10 A Crystal structure of maspin, space group I 4 2 2

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 22-ID
Synchrotron site	APS
Beamline	22-ID
Temperature [K]	100
Detector technology	CCD
Collection date	2003-12-10
Detector	MARMOSAIC 225 mm CCD
Spacegroup name	I 4 2 2
Unit cell lengths	146.810, 146.810, 117.530
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	38.900 - 3.100
R-factor	0.201
Rwork	0.201
R-free	0.24800
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	PDB IDS 1HLE 1by7 1ova
RMSD bond length	0.008
RMSD bond angle	1.400
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	CNS
Refinement software	CNS

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.000	3.210
High resolution limit [Å]	3.100	3.100
Rmerge	0.121	0.640
Number of reflections	11544
<I/σ(I)>	7.5	1.9
Completeness [%]	96.1	98
Redundancy	5.2	4.2

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	8.2	293	45% PEG400, SODIUM CITRATE 0.2M, TRIS 0.1M, pH 8.2, VAPOR DIFFUSION, HANGING DROP, temperature 293K