Data quality metrics extracted from 3dxq.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": "6a151d86392953f55a27b6cf856d0688",
  "space_group_name": "P 21 21 2",
  "unit_cell": {
    "a": 102.07,
    "b": 173.62,
    "c": 39.93,
    "alpha": 90.0,
    "beta": 90.0,
    "gamma": 90.0
  },
  "wavelengths": [0.97882,0.97949,0.91837],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [29.566,2.55],
    "number_observations_unique": 23913,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.071
      },
      {
        "type": "I/SigI",
        "value": 10.090
      },
      {
        "type": "Completeness",
        "value": 97.900
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [2.64,2.55],
      "number_observations": 8249,
      "number_observations_unique": 4111,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.682
        },
        {
          "type": "I/SigI",
          "value": 1.4
        },
        {
          "type": "Completeness",
          "value": 93.30
        }
      ]
    },
    {
      "resolution_limits": [2.75,2.64],
      "number_observations": 9165,
      "number_observations_unique": 4526,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.525
        },
        {
          "type": "I/SigI",
          "value": 1.9
        },
        {
          "type": "Completeness",
          "value": 97.60
        }
      ]
    },
    {
      "resolution_limits": [2.87,2.75],
      "number_observations": 8688,
      "number_observations_unique": 4223,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.386
        },
        {
          "type": "I/SigI",
          "value": 2.5
        },
        {
          "type": "Completeness",
          "value": 98.10
        }
      ]
    },
    {
      "resolution_limits": [3.02,2.87],
      "number_observations": 9225,
      "number_observations_unique": 4397,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.281
        },
        {
          "type": "I/SigI",
          "value": 3.5
        },
        {
          "type": "Completeness",
          "value": 98.70
        }
      ]
    },
    {
      "resolution_limits": [3.21,3.02],
      "number_observations": 9340,
      "number_observations_unique": 4417,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.186
        },
        {
          "type": "I/SigI",
          "value": 5.2
        },
        {
          "type": "Completeness",
          "value": 98.40
        }
      ]
    },
    {
      "resolution_limits": [3.46,3.21],
      "number_observations": 9557,
      "number_observations_unique": 4445,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.110
        },
        {
          "type": "I/SigI",
          "value": 8.3
        },
        {
          "type": "Completeness",
          "value": 98.60
        }
      ]
    },
    {
      "resolution_limits": [3.80,3.46],
      "number_observations": 9421,
      "number_observations_unique": 4359,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.062
        },
        {
          "type": "I/SigI",
          "value": 13.0
        },
        {
          "type": "Completeness",
          "value": 98.80
        }
      ]
    },
    {
      "resolution_limits": [4.35,3.80],
      "number_observations": 9617,
      "number_observations_unique": 4472,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.042
        },
        {
          "type": "I/SigI",
          "value": 17.7
        },
        {
          "type": "Completeness",
          "value": 98.70
        }
      ]
    },
    {
      "resolution_limits": [5.46,4.35],
      "number_observations": 9442,
      "number_observations_unique": 4410,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.035
        },
        {
          "type": "I/SigI",
          "value": 20.3
        },
        {
          "type": "Completeness",
          "value": 99.00
        }
      ]
    },
    {
      "resolution_limits": [29.566,5.46],
      "number_observations": 9755,
      "number_observations_unique": 4495,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.025
        },
        {
          "type": "I/SigI",
          "value": 25.9
        },
        {
          "type": "Completeness",
          "value": 98.00
        }
      ]
    }
  ]

}
  

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


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