Data quality metrics extracted from mmCIF - (by aB_cif2table1 from BUSTER, Global Phasing Ltd.)

Data quality metrics extracted from 2a4z.cif.gz by aB_cif2table1 from BUSTER (Global Phasing Ltd.). See also the PDBx/mmCIF dictionary.

Raw JSON data

{
  "mxlims_type": "ReflectionSet",
  "version": "0.2.2",
  "uuid": "e77b4e3139e7933cba11b77d0c9196d0",
  "space_group_name": "C 1 2 1",
  "unit_cell": {
    "a": 142.352,
    "b": 67.648,
    "c": 106.390,
    "alpha": 90.00,
    "beta": 95.77,
    "gamma": 90.00
  },
  "wavelengths": [1.07160],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [106.00,2.90],
    "number_observations_unique": 21670,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.087
      },
      {
        "type": "I/SigI",
        "value": 6.400
      },
      {
        "type": "Completeness",
        "value": 96.100
      },
      {
        "type": "Redundancy",
        "value": 4.200
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [3.06,2.90],
      "number_observations": 3075,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.314
        },
        {
          "type": "I/SigI",
          "value": 2.100
        },
        {
          "type": "Redundancy",
          "value": 4.000
        }
      ]
    },
    {
      "resolution_limits": [3.24,3.06],
      "number_observations": 3003,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.211
        },
        {
          "type": "I/SigI",
          "value": 3.200
        },
        {
          "type": "Redundancy",
          "value": 4.000
        }
      ]
    },
    {
      "resolution_limits": [3.47,3.24],
      "number_observations": 2857,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.142
        },
        {
          "type": "I/SigI",
          "value": 4.600
        },
        {
          "type": "Redundancy",
          "value": 4.100
        }
      ]
    },
    {
      "resolution_limits": [3.74,3.47],
      "number_observations": 2710,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.117
        },
        {
          "type": "I/SigI",
          "value": 5.600
        },
        {
          "type": "Redundancy",
          "value": 4.200
        }
      ]
    },
    {
      "resolution_limits": [4.10,3.74],
      "number_observations": 2479,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.083
        },
        {
          "type": "I/SigI",
          "value": 7.800
        },
        {
          "type": "Redundancy",
          "value": 4.400
        }
      ]
    },
    {
      "resolution_limits": [4.59,4.10],
      "number_observations": 2256,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.071
        },
        {
          "type": "I/SigI",
          "value": 8.600
        },
        {
          "type": "Redundancy",
          "value": 4.400
        }
      ]
    },
    {
      "resolution_limits": [5.29,4.59],
      "number_observations": 1997,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.073
        },
        {
          "type": "I/SigI",
          "value": 8.400
        },
        {
          "type": "Redundancy",
          "value": 4.400
        }
      ]
    },
    {
      "resolution_limits": [6.48,5.29],
      "number_observations": 1700,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.079
        },
        {
          "type": "I/SigI",
          "value": 7.900
        },
        {
          "type": "Redundancy",
          "value": 4.400
        }
      ]
    },
    {
      "resolution_limits": [9.17,6.48],
      "number_observations": 1254,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.064
        },
        {
          "type": "I/SigI",
          "value": 9.500
        },
        {
          "type": "Redundancy",
          "value": 4.200
        }
      ]
    },
    {
      "resolution_limits": [19.82,9.17],
      "number_observations": 339,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.058
        },
        {
          "type": "I/SigI",
          "value": 11.100
        },
        {
          "type": "Redundancy",
          "value": 3.500
        }
      ]
    }
  ]

}

Table 1 generated from MXLIMS-JSON (via JavaScript):

	Overall	InnerShell	OuterShell
Low resolution limit [Å]	106.000	19.820	3.240
High resolution limit [Å]	2.900	9.170	3.060
R(merge)	0.0870	0.0580	0.2110
Completeness [%]	96.1	-	-
Multiplicity	4.2	3.5	4.0

Binned data generated from MXLIMS-JSON (via JavaScript):

Resolution [Å]			R(merge)	Multiplicity
19.820	-	9.170	0.0580	3.5
9.170	-	6.480	0.0640	4.2
6.480	-	5.290	0.0790	4.4
5.290	-	4.590	0.0730	4.4
4.590	-	4.100	0.0710	4.4
4.100	-	3.740	0.0830	4.4
3.740	-	3.470	0.1170	4.2
3.470	-	3.240	0.1420	4.1
3.240	-	3.060	0.2110	4.0
3.060	-	2.900	0.3140	4.0