Data quality metrics extracted from 4ndt.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": "5bab5247af381efd352846e30d99b27f",
  "space_group_name": "P 2 2 21",
  "unit_cell": {
    "a": 37.365,
    "b": 44.230,
    "c": 62.133,
    "alpha": 90.0,
    "beta": 90.0,
    "gamma": 90.0
  },
  "wavelengths": [0.93100],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [20,1.030],
    "number_observations_unique": 50528,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.061
      },
      {
        "type": "I/SigI",
        "value": 13.93
      },
      {
        "type": "Completeness",
        "value": 97.5
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [1.090,1.030],
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.590
        },
        {
          "type": "I/SigI",
          "value": 1.610
        },
        {
          "type": "Completeness",
          "value": 86.6
        }
      ]
    },
    {
      "resolution_limits": [1.170,1.090],
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.336
        },
        {
          "type": "I/SigI",
          "value": 4.150
        },
        {
          "type": "Completeness",
          "value": 99.9
        }
      ]
    },
    {
      "resolution_limits": [1.260,1.170],
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.238
        },
        {
          "type": "I/SigI",
          "value": 6.250
        },
        {
          "type": "Completeness",
          "value": 99.9
        }
      ]
    },
    {
      "resolution_limits": [1.380,1.260],
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.161
        },
        {
          "type": "I/SigI",
          "value": 9.090
        },
        {
          "type": "Completeness",
          "value": 99.9
        }
      ]
    },
    {
      "resolution_limits": [1.540,1.380],
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.100
        },
        {
          "type": "I/SigI",
          "value": 14.110
        },
        {
          "type": "Completeness",
          "value": 99.7
        }
      ]
    },
    {
      "resolution_limits": [1.780,1.540],
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.063
        },
        {
          "type": "I/SigI",
          "value": 21.110
        },
        {
          "type": "Completeness",
          "value": 99.8
        }
      ]
    },
    {
      "resolution_limits": [2.180,1.780],
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.042
        },
        {
          "type": "I/SigI",
          "value": 30.090
        },
        {
          "type": "Completeness",
          "value": 99.3
        }
      ]
    },
    {
      "resolution_limits": [3.080,2.180],
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.034
        },
        {
          "type": "I/SigI",
          "value": 37.120
        },
        {
          "type": "Completeness",
          "value": 99.0
        }
      ]
    },
    {
      "resolution_limits": [20,3.080],
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.029
        },
        {
          "type": "I/SigI",
          "value": 41.040
        },
        {
          "type": "Completeness",
          "value": 96.8
        }
      ]
    }
  ]

}
  

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


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