1XQG

3.10 A crystal structure of maspin, Space group P 4 21 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	P 4 21 2
Unit cell lengths	147.462, 147.462, 118.038
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	43.980 - 3.100
R-factor	0.194
Rwork	0.194
R-free	0.25200
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	PDB IDS 1HLE 1by7 1ova
RMSD bond length	0.007
RMSD bond angle	1.300
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	0.080	0.280
Number of reflections	23502
<I/σ(I)>	8.4	2.1
Completeness [%]	97.5	95.6
Redundancy	4.9	4.4

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