Data quality metrics extracted from 3em6.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": "4c5f1f133ce41b4b2ac8a1595124ee03",
  "space_group_name": "P 21 21 21",
  "unit_cell": {
    "a": 51.140,
    "b": 57.891,
    "c": 61.364,
    "alpha": 90.0,
    "beta": 90.0,
    "gamma": 90.0
  },
  "wavelengths": [1.54180],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [50.000,2.100],
    "number_observations_unique": 10762,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.092
      },
      {
        "type": "I/SigI",
        "value": 11.443
      },
      {
        "type": "Completeness",
        "value": 96.600
      },
      {
        "type": "Redundancy",
        "value": 3.2
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [2.18,2.10],
      "number_observations_unique": 1027,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.461
        },
        {
          "type": "Completeness",
          "value": 95.60
        }
      ]
    },
    {
      "resolution_limits": [2.26,2.18],
      "number_observations_unique": 1056,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.403
        },
        {
          "type": "Completeness",
          "value": 96.80
        }
      ]
    },
    {
      "resolution_limits": [2.37,2.26],
      "number_observations_unique": 1046,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.342
        },
        {
          "type": "Completeness",
          "value": 96.90
        }
      ]
    },
    {
      "resolution_limits": [2.49,2.37],
      "number_observations_unique": 1068,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.291
        },
        {
          "type": "Completeness",
          "value": 97.10
        }
      ]
    },
    {
      "resolution_limits": [2.65,2.49],
      "number_observations_unique": 1066,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.223
        },
        {
          "type": "Completeness",
          "value": 96.70
        }
      ]
    },
    {
      "resolution_limits": [2.85,2.65],
      "number_observations_unique": 1076,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.175
        },
        {
          "type": "Completeness",
          "value": 97.20
        }
      ]
    },
    {
      "resolution_limits": [3.14,2.85],
      "number_observations_unique": 1068,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.117
        },
        {
          "type": "Completeness",
          "value": 97.20
        }
      ]
    },
    {
      "resolution_limits": [3.59,3.14],
      "number_observations_unique": 1099,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.068
        },
        {
          "type": "Completeness",
          "value": 97.40
        }
      ]
    },
    {
      "resolution_limits": [4.52,3.59],
      "number_observations_unique": 1114,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.042
        },
        {
          "type": "Completeness",
          "value": 97.60
        }
      ]
    },
    {
      "resolution_limits": [50.00,4.52],
      "number_observations_unique": 1142,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.036
        },
        {
          "type": "Completeness",
          "value": 94.00
        }
      ]
    }
  ]

}
  

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


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