Data quality metrics extracted from 4jx2.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": "5f6636c5634c1f216ac5caf53f43ec88",
  "space_group_name": "P 21 21 2",
  "unit_cell": {
    "a": 121.943,
    "b": 145.086,
    "c": 63.947,
    "alpha": 90.0,
    "beta": 90.0,
    "gamma": 90.0
  },
  "wavelengths": [0.97932,0.91837,0.97858],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [47.970,2.65],
    "number_observations_unique": 33147,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.087
      },
      {
        "type": "I/SigI",
        "value": 11.630
      },
      {
        "type": "Completeness",
        "value": 98.100
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [2.740,2.650],
      "number_observations": 9677,
      "number_observations_unique": 3064,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.570
        },
        {
          "type": "I/SigI",
          "value": 2.3
        },
        {
          "type": "Completeness",
          "value": 97.500
        }
      ]
    },
    {
      "resolution_limits": [2.850,2.740],
      "number_observations": 11528,
      "number_observations_unique": 3335,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.419
        },
        {
          "type": "I/SigI",
          "value": 3.0
        },
        {
          "type": "Completeness",
          "value": 99.700
        }
      ]
    },
    {
      "resolution_limits": [2.980,2.850],
      "number_observations": 11472,
      "number_observations_unique": 3310,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.304
        },
        {
          "type": "I/SigI",
          "value": 4.1
        },
        {
          "type": "Completeness",
          "value": 99.100
        }
      ]
    },
    {
      "resolution_limits": [3.140,2.980],
      "number_observations": 11550,
      "number_observations_unique": 3354,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.223
        },
        {
          "type": "I/SigI",
          "value": 5.5
        },
        {
          "type": "Completeness",
          "value": 98.700
        }
      ]
    },
    {
      "resolution_limits": [3.340,3.140],
      "number_observations": 11370,
      "number_observations_unique": 3373,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.145
        },
        {
          "type": "I/SigI",
          "value": 8.0
        },
        {
          "type": "Completeness",
          "value": 98.900
        }
      ]
    },
    {
      "resolution_limits": [3.590,3.340],
      "number_observations": 10019,
      "number_observations_unique": 3161,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.100
        },
        {
          "type": "I/SigI",
          "value": 10.8
        },
        {
          "type": "Completeness",
          "value": 96.600
        }
      ]
    },
    {
      "resolution_limits": [3.950,3.590],
      "number_observations": 11520,
      "number_observations_unique": 3342,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.071
        },
        {
          "type": "I/SigI",
          "value": 15.2
        },
        {
          "type": "Completeness",
          "value": 99.200
        }
      ]
    },
    {
      "resolution_limits": [4.520,3.950],
      "number_observations": 11471,
      "number_observations_unique": 3355,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.051
        },
        {
          "type": "I/SigI",
          "value": 19.7
        },
        {
          "type": "Completeness",
          "value": 98.400
        }
      ]
    },
    {
      "resolution_limits": [5.670,4.520],
      "number_observations": 10553,
      "number_observations_unique": 3278,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.047
        },
        {
          "type": "I/SigI",
          "value": 20.8
        },
        {
          "type": "Completeness",
          "value": 96.400
        }
      ]
    },
    {
      "resolution_limits": [47.970,5.670],
      "number_observations": 11382,
      "number_observations_unique": 3554,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.039
        },
        {
          "type": "I/SigI",
          "value": 25.3
        },
        {
          "type": "Completeness",
          "value": 96.300
        }
      ]
    }
  ]

}
  

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


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