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

Data quality metrics extracted from 3knr.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": "f50df697032bbb77763731aa57d48126",
  "space_group_name": "P 1 21 1",
  "unit_cell": {
    "a": 80.143,
    "b": 94.364,
    "c": 79.898,
    "alpha": 90.00,
    "beta": 120.11,
    "gamma": 90.00
  },
  "wavelengths": [1.42100],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [69.34,1.700],
    "number_observations_unique": 109252,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.043
      },
      {
        "type": "I/SigI",
        "value": 14.200
      },
      {
        "type": "Completeness",
        "value": 96.800
      },
      {
        "type": "Redundancy",
        "value": 3.100
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [1.76,1.70],
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.386
        },
        {
          "type": "Completeness",
          "value": 78.60
        },
        {
          "type": "Redundancy",
          "value": 2.70
        }
      ]
    },
    {
      "resolution_limits": [1.83,1.76],
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.303
        },
        {
          "type": "Completeness",
          "value": 98.10
        },
        {
          "type": "Redundancy",
          "value": 3.10
        }
      ]
    },
    {
      "resolution_limits": [1.91,1.83],
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.181
        },
        {
          "type": "Completeness",
          "value": 98.40
        },
        {
          "type": "Redundancy",
          "value": 3.10
        }
      ]
    },
    {
      "resolution_limits": [2.02,1.91],
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.126
        },
        {
          "type": "Completeness",
          "value": 98.70
        },
        {
          "type": "Redundancy",
          "value": 3.10
        }
      ]
    },
    {
      "resolution_limits": [2.14,2.02],
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.090
        },
        {
          "type": "Completeness",
          "value": 99.10
        },
        {
          "type": "Redundancy",
          "value": 3.10
        }
      ]
    },
    {
      "resolution_limits": [2.31,2.14],
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.071
        },
        {
          "type": "Completeness",
          "value": 99.50
        },
        {
          "type": "Redundancy",
          "value": 3.10
        }
      ]
    },
    {
      "resolution_limits": [2.54,2.31],
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.057
        },
        {
          "type": "Completeness",
          "value": 99.80
        },
        {
          "type": "Redundancy",
          "value": 3.10
        }
      ]
    },
    {
      "resolution_limits": [2.91,2.54],
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.043
        },
        {
          "type": "Completeness",
          "value": 100.00
        },
        {
          "type": "Redundancy",
          "value": 3.10
        }
      ]
    },
    {
      "resolution_limits": [3.66,2.91],
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.027
        },
        {
          "type": "Completeness",
          "value": 99.60
        },
        {
          "type": "Redundancy",
          "value": 3.20
        }
      ]
    },
    {
      "resolution_limits": [50.00,3.66],
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.020
        },
        {
          "type": "Completeness",
          "value": 96.30
        },
        {
          "type": "Redundancy",
          "value": 3.30
        }
      ]
    }
  ]

}

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

	Overall	InnerShell	OuterShell
Low resolution limit [Å]	69.340	50.000	1.830
High resolution limit [Å]	1.700	3.660	1.760
R(merge)	0.0430	0.0200	0.3030
Completeness [%]	96.8	96.3	98.1
Multiplicity	3.1	3.3	3.1

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

Resolution [Å]			R(merge)	Completeness [%]	Multiplicity
50.000	-	3.660	0.0200	96.3	3.3
3.660	-	2.910	0.0270	99.6	3.2
2.910	-	2.540	0.0430	100.0	3.1
2.540	-	2.310	0.0570	99.8	3.1
2.310	-	2.140	0.0710	99.5	3.1
2.140	-	2.020	0.0900	99.1	3.1
2.020	-	1.910	0.1260	98.7	3.1
1.910	-	1.830	0.1810	98.4	3.1
1.830	-	1.760	0.3030	98.1	3.1
1.760	-	1.700	0.3860	78.6	2.7