Data quality metrics extracted from 2q02.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": "97b7fd1d8f71616288e1eb36aa374c4d",
  "space_group_name": "P 21 21 21",
  "unit_cell": {
    "a": 94.50,
    "b": 95.23,
    "c": 136.71,
    "alpha": 90.0,
    "beta": 90.0,
    "gamma": 90.0
  },
  "wavelengths": [0.91162,0.97922,0.97894],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [29.386,2.40],
    "number_observations_unique": 48661,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.057
      },
      {
        "type": "I/SigI",
        "value": 9.830
      },
      {
        "type": "Completeness",
        "value": 98.500
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [2.49,2.40],
      "number_observations": 15045,
      "number_observations_unique": 9080,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.322
        },
        {
          "type": "I/SigI",
          "value": 2.4
        },
        {
          "type": "Completeness",
          "value": 92.40
        }
      ]
    },
    {
      "resolution_limits": [2.58,2.49],
      "number_observations": 14220,
      "number_observations_unique": 8428,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.283
        },
        {
          "type": "I/SigI",
          "value": 2.8
        },
        {
          "type": "Completeness",
          "value": 99.80
        }
      ]
    },
    {
      "resolution_limits": [2.70,2.58],
      "number_observations": 15493,
      "number_observations_unique": 9522,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.237
        },
        {
          "type": "I/SigI",
          "value": 3.6
        },
        {
          "type": "Completeness",
          "value": 98.80
        }
      ]
    },
    {
      "resolution_limits": [2.84,2.70],
      "number_observations": 15623,
      "number_observations_unique": 9202,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.188
        },
        {
          "type": "I/SigI",
          "value": 4.3
        },
        {
          "type": "Completeness",
          "value": 99.80
        }
      ]
    },
    {
      "resolution_limits": [3.02,2.84],
      "number_observations": 16352,
      "number_observations_unique": 9539,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.137
        },
        {
          "type": "I/SigI",
          "value": 5.8
        },
        {
          "type": "Completeness",
          "value": 99.80
        }
      ]
    },
    {
      "resolution_limits": [3.25,3.02],
      "number_observations": 15959,
      "number_observations_unique": 9264,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.102
        },
        {
          "type": "I/SigI",
          "value": 7.8
        },
        {
          "type": "Completeness",
          "value": 99.70
        }
      ]
    },
    {
      "resolution_limits": [3.58,3.25],
      "number_observations": 15666,
      "number_observations_unique": 9398,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.069
        },
        {
          "type": "I/SigI",
          "value": 11.2
        },
        {
          "type": "Completeness",
          "value": 99.10
        }
      ]
    },
    {
      "resolution_limits": [4.09,3.58],
      "number_observations": 14889,
      "number_observations_unique": 9176,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.048
        },
        {
          "type": "I/SigI",
          "value": 15.9
        },
        {
          "type": "Completeness",
          "value": 98.30
        }
      ]
    },
    {
      "resolution_limits": [5.14,4.09],
      "number_observations": 16275,
      "number_observations_unique": 9354,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.033
        },
        {
          "type": "I/SigI",
          "value": 20.8
        },
        {
          "type": "Completeness",
          "value": 99.70
        }
      ]
    },
    {
      "resolution_limits": [29.386,5.14],
      "number_observations": 16814,
      "number_observations_unique": 9424,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.025
        },
        {
          "type": "I/SigI",
          "value": 23.0
        },
        {
          "type": "Completeness",
          "value": 98.40
        }
      ]
    }
  ]

}
  

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


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