3TMJ

Joint X-ray/neutron structure of human carbonic anhydrase II at pH 7.8

Experimental procedure

Experimental method	LAUE
Source type	NUCLEAR REACTOR
Source details	OTHER
Temperature [K]	293
Detector technology	AREA DETECTOR
Collection date	2010-08-01
Detector	PCS neutron detector
Wavelength(s)	0.60-7.0
Spacegroup name	P 1 21 1
Unit cell lengths	42.830, 41.700, 72.920
Unit cell angles	90.00, 104.58, 90.00

Refinement procedure

Resolution	20.000 - 2.000
Rwork	0.280
R-free	0.29380
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2ili
RMSD bond length	0.983
RMSD bond angle	0.005
Data reduction software	d*TREK ((neutron))
Data scaling software	SCALA ((neutron))
Phasing software	nCNS
Refinement software	nCNS

Data quality characteristics

	Overall	Inner shell
Low resolution limit [Å]	20.000	1.710
High resolution limit [Å]	2.000	1.650
Rmerge		0.147
Number of reflections	14236
<I/σ(I)>		4
Completeness [%]	84.2	71.5
Redundancy		1.67

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7.8	293	1.3 M sodium citrate, 100 mM Tris, pH 7.8, VAPOR DIFFUSION, SITTING DROP, temperature 293K
1	VAPOR DIFFUSION, SITTING DROP	7.8	293	1.3 M sodium citrate, 100 mM Tris, pH 7.8, VAPOR DIFFUSION, SITTING DROP, temperature 293K