Data quality metrics extracted from mmCIF - (by aB_cif2table1 from BUSTER, Global Phasing Ltd.)

Data quality metrics extracted from 3hrs.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": "4c4c1b6e628844d7fe75418827f10417",
  "space_group_name": "P 41 21 2",
  "unit_cell": {
    "a": 70.6,
    "b": 70.6,
    "c": 301.5,
    "alpha": 90.0,
    "beta": 90.0,
    "gamma": 90.0
  },
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [45.852,2.700],
    "number_observations_unique": 21511,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.065
      },
      {
        "type": "I/SigI",
        "value": 7.674
      },
      {
        "type": "Completeness",
        "value": 97.500
      },
      {
        "type": "Redundancy",
        "value": 4.200
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [2.85,2.70],
      "number_observations": 9828,
      "number_observations_unique": 2771,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.317
        },
        {
          "type": "I/SigI",
          "value": 2.4
        },
        {
          "type": "Completeness",
          "value": 90.70
        },
        {
          "type": "Redundancy",
          "value": 3.50
        }
      ]
    },
    {
      "resolution_limits": [3.02,2.85],
      "number_observations": 11891,
      "number_observations_unique": 2880,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.229
        },
        {
          "type": "I/SigI",
          "value": 3.2
        },
        {
          "type": "Completeness",
          "value": 98.20
        },
        {
          "type": "Redundancy",
          "value": 4.10
        }
      ]
    },
    {
      "resolution_limits": [3.23,3.02],
      "number_observations": 12681,
      "number_observations_unique": 2782,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.162
        },
        {
          "type": "I/SigI",
          "value": 4.4
        },
        {
          "type": "Completeness",
          "value": 99.00
        },
        {
          "type": "Redundancy",
          "value": 4.60
        }
      ]
    },
    {
      "resolution_limits": [3.49,3.23],
      "number_observations": 11632,
      "number_observations_unique": 2572,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.111
        },
        {
          "type": "I/SigI",
          "value": 6.0
        },
        {
          "type": "Completeness",
          "value": 99.50
        },
        {
          "type": "Redundancy",
          "value": 4.50
        }
      ]
    },
    {
      "resolution_limits": [3.82,3.49],
      "number_observations": 10926,
      "number_observations_unique": 2414,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.088
        },
        {
          "type": "I/SigI",
          "value": 6.9
        },
        {
          "type": "Completeness",
          "value": 99.20
        },
        {
          "type": "Redundancy",
          "value": 4.50
        }
      ]
    },
    {
      "resolution_limits": [4.27,3.82],
      "number_observations": 9712,
      "number_observations_unique": 2196,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.068
        },
        {
          "type": "I/SigI",
          "value": 8.9
        },
        {
          "type": "Completeness",
          "value": 99.50
        },
        {
          "type": "Redundancy",
          "value": 4.40
        }
      ]
    },
    {
      "resolution_limits": [4.93,4.27],
      "number_observations": 8563,
      "number_observations_unique": 1968,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.057
        },
        {
          "type": "I/SigI",
          "value": 10.7
        },
        {
          "type": "Completeness",
          "value": 99.60
        },
        {
          "type": "Redundancy",
          "value": 4.40
        }
      ]
    },
    {
      "resolution_limits": [6.04,4.93],
      "number_observations": 7279,
      "number_observations_unique": 1683,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.052
        },
        {
          "type": "I/SigI",
          "value": 11.0
        },
        {
          "type": "Completeness",
          "value": 99.20
        },
        {
          "type": "Redundancy",
          "value": 4.30
        }
      ]
    },
    {
      "resolution_limits": [8.54,6.04],
      "number_observations": 5596,
      "number_observations_unique": 1344,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.043
        },
        {
          "type": "I/SigI",
          "value": 12.8
        },
        {
          "type": "Completeness",
          "value": 99.10
        },
        {
          "type": "Redundancy",
          "value": 4.20
        }
      ]
    },
    {
      "resolution_limits": [45.85,8.54],
      "number_observations": 2416,
      "number_observations_unique": 702,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.038
        },
        {
          "type": "I/SigI",
          "value": 16.4
        },
        {
          "type": "Completeness",
          "value": 86.60
        },
        {
          "type": "Redundancy",
          "value": 3.40
        }
      ]
    }
  ]

}

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

	Overall	InnerShell	OuterShell
Low resolution limit [Å]	45.852	45.850	3.020
High resolution limit [Å]	2.700	8.540	2.850
R(merge)	0.0650	0.0380	0.2290
Completeness [%]	97.5	86.6	98.2
Multiplicity	4.2	3.4	4.1

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

Resolution [Å]			R(merge)	Completeness [%]	Multiplicity
45.850	-	8.540	0.0380	86.6	3.4
8.540	-	6.040	0.0430	99.1	4.2
6.040	-	4.930	0.0520	99.2	4.3
4.930	-	4.270	0.0570	99.6	4.4
4.270	-	3.820	0.0680	99.5	4.4
3.820	-	3.490	0.0880	99.2	4.5
3.490	-	3.230	0.1110	99.5	4.5
3.230	-	3.020	0.1620	99.0	4.6
3.020	-	2.850	0.2290	98.2	4.1
2.850	-	2.700	0.3170	90.7	3.5