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

Data quality metrics extracted from 3q4l.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": "cdd2b2e5aa14a3d289d351e3851169c1",
  "space_group_name": "P 1",
  "unit_cell": {
    "a": 34.84,
    "b": 79.57,
    "c": 81.64,
    "alpha": 65.28,
    "beta": 75.26,
    "gamma": 82.22
  },
  "wavelengths": [0.97620],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [39.0000,1.950],
    "number_observations_unique": 54138,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.061
      },
      {
        "type": "I/SigI",
        "value": 12.990
      },
      {
        "type": "Completeness",
        "value": 96.300
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [2.000,1.950],
      "number_observations": 15143,
      "number_observations_unique": 3818,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.724
        },
        {
          "type": "I/SigI",
          "value": 1.9
        },
        {
          "type": "Completeness",
          "value": 93.800
        }
      ]
    },
    {
      "resolution_limits": [2.100,2.000],
      "number_observations": 27763,
      "number_observations_unique": 6782,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.548
        },
        {
          "type": "I/SigI",
          "value": 2.8
        },
        {
          "type": "Completeness",
          "value": 95.500
        }
      ]
    },
    {
      "resolution_limits": [2.200,2.100],
      "number_observations": 23268,
      "number_observations_unique": 5620,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.314
        },
        {
          "type": "I/SigI",
          "value": 4.2
        },
        {
          "type": "Completeness",
          "value": 95.800
        }
      ]
    },
    {
      "resolution_limits": [2.500,2.200],
      "number_observations": 49877,
      "number_observations_unique": 12083,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.181
        },
        {
          "type": "I/SigI",
          "value": 7.1
        },
        {
          "type": "Completeness",
          "value": 96.400
        }
      ]
    },
    {
      "resolution_limits": [3.000,2.500],
      "number_observations": 45203,
      "number_observations_unique": 10893,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.080
        },
        {
          "type": "I/SigI",
          "value": 14.1
        },
        {
          "type": "Completeness",
          "value": 97.400
        }
      ]
    },
    {
      "resolution_limits": [4.000,3.000],
      "number_observations": 35069,
      "number_observations_unique": 8680,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.044
        },
        {
          "type": "I/SigI",
          "value": 24.6
        },
        {
          "type": "Completeness",
          "value": 97.000
        }
      ]
    },
    {
      "resolution_limits": [5.000,4.000],
      "number_observations": 12223,
      "number_observations_unique": 3110,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.035
        },
        {
          "type": "I/SigI",
          "value": 31.5
        },
        {
          "type": "Completeness",
          "value": 96.800
        }
      ]
    },
    {
      "resolution_limits": [6.000,5.000],
      "number_observations": 5285,
      "number_observations_unique": 1343,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.035
        },
        {
          "type": "I/SigI",
          "value": 31.5
        },
        {
          "type": "Completeness",
          "value": 97.300
        }
      ]
    },
    {
      "resolution_limits": [10.000,6.000],
      "number_observations": 6003,
      "number_observations_unique": 1481,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.027
        },
        {
          "type": "I/SigI",
          "value": 33.8
        },
        {
          "type": "Completeness",
          "value": 97.100
        }
      ]
    },
    {
      "resolution_limits": [39.0000,10.000],
      "number_observations": 1228,
      "number_observations_unique": 328,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.024
        },
        {
          "type": "I/SigI",
          "value": 33.5
        },
        {
          "type": "Completeness",
          "value": 78.300
        }
      ]
    }
  ]

}

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

	Overall	InnerShell	OuterShell
Low resolution limit [Å]	39.000	39.000	2.100
High resolution limit [Å]	1.950	10.000	2.000
R(merge)	0.0610	0.0240	0.5480
Completeness [%]	96.3	78.3	95.5

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

Resolution [Å]			R(merge)	Completeness [%]
39.000	-	10.000	0.0240	78.3
10.000	-	6.000	0.0270	97.1
6.000	-	5.000	0.0350	97.3
5.000	-	4.000	0.0350	96.8
4.000	-	3.000	0.0440	97.0
3.000	-	2.500	0.0800	97.4
2.500	-	2.200	0.1810	96.4
2.200	-	2.100	0.3140	95.8
2.100	-	2.000	0.5480	95.5
2.000	-	1.950	0.7240	93.8