3QZA

Joint neutron and X-ray structure of apo-D-Xylose Isomerase at pH=5.9

Experimental procedure

Experimental method	TOF LAUE
Source type	NUCLEAR REACTOR
Source details	LANSCE BEAMLINE PCS
Synchrotron site	LANSCE
Beamline	PCS
Temperature [K]	293
Detector technology	AREA DETECTOR
Collection date	2010-09-15
Detector	position sensitive He3
Wavelength(s)	0.6-7.0
Spacegroup name	I 2 2 2
Unit cell lengths	93.908, 99.503, 102.971
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	20.000 - 2.000
R-factor	0.254
Rwork	0.254
R-free	0.28000
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2gub
RMSD bond length	0.007
RMSD bond angle	1.000
Data reduction software	d*TREK ((X-ray))
Data scaling software	d*TREK
Refinement software	nCNS (1.0.0)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	28.460	2.110	1.760
High resolution limit [Å]	2.000	2.000	1.700
Rmerge	0.225	0.385	0.315
Number of reflections	28290
<I/σ(I)>	4.5	1.3	2.6
Completeness [%]	86.9	71.5	96.5
Redundancy	3	1.7	2.88

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	BATCH MODE	5.9	280	crystals grew with ammonium sulfate as a precipitant at pH of 5.9, batch crystallization, temperature 280K
1	BATCH MODE	5.9	280	crystals grew with ammonium sulfate as a precipitant at pH of 5.9, batch crystallization, temperature 280K